smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2nnn(CC(=O)N([C@@H](C(=O)NC3CCCC3)c3cccs3)C3CC[NH+](Cc4ccccc4)CC3)n2)o1 ZINC000000886326 551558958 /nfs/dbraw/zinc/55/89/58/551558958.db2.gz VFBZTBHVRPBYKS-GDLZYMKVSA-N 1 0 587.750 4.596 40 0 KJABRO Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C)(C)C ZINC000000896764 551564203 /nfs/dbraw/zinc/56/42/03/551564203.db2.gz QAGYKUNXZHXKMR-MTIHEKKKSA-N 1 0 567.796 4.748 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001326054 551643096 /nfs/dbraw/zinc/64/30/96/551643096.db2.gz BRZRFMPMRQAQFM-VWLOTQADSA-N 1 0 514.630 4.620 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001326057 551643184 /nfs/dbraw/zinc/64/31/84/551643184.db2.gz BRZRFMPMRQAQFM-RUZDIDTESA-N 1 0 514.630 4.620 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001326086 551643111 /nfs/dbraw/zinc/64/31/11/551643111.db2.gz BVMAOYKBWBWOSN-SANMLTNESA-N 1 0 544.656 4.629 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001326088 551643121 /nfs/dbraw/zinc/64/31/21/551643121.db2.gz BVMAOYKBWBWOSN-AREMUKBSSA-N 1 0 544.656 4.629 40 0 KJABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001334402 551645023 /nfs/dbraw/zinc/64/50/23/551645023.db2.gz DBMCZKHNPYNSGW-HHHXNRCGSA-N 1 0 546.672 4.839 40 0 KJABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001334403 551644975 /nfs/dbraw/zinc/64/49/75/551644975.db2.gz DBMCZKHNPYNSGW-MHZLTWQESA-N 1 0 546.672 4.839 40 0 KJABRO COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)[C@H](c2nnnn2Cc2ccc(OC)cc2)C(C)C)cc1 ZINC000001334413 551644967 /nfs/dbraw/zinc/64/49/67/551644967.db2.gz HAUGHMKRRJIIQL-HKBQPEDESA-N 1 0 596.688 4.751 40 0 KJABRO COc1ccc(Cn2nnnc2[C@H](C(C)C)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 ZINC000001334420 551645047 /nfs/dbraw/zinc/64/50/47/551645047.db2.gz PGDCCUCWBJGVKN-NDEPHWFRSA-N 1 0 572.691 4.804 40 0 KJABRO COc1ccc(Cn2nnnc2[C@@H](C(C)C)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 ZINC000001334421 551644954 /nfs/dbraw/zinc/64/49/54/551644954.db2.gz PGDCCUCWBJGVKN-MUUNZHRXSA-N 1 0 572.691 4.804 40 0 KJABRO COc1ccc(Cn2nnnc2[C@H](C(C)C)N(Cc2cccnc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 ZINC000001335053 551645337 /nfs/dbraw/zinc/64/53/37/551645337.db2.gz RRDUGGGWXWSAGM-LJAQVGFWSA-N 1 0 537.668 4.983 40 0 KJABRO CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001335590 551645405 /nfs/dbraw/zinc/64/54/05/551645405.db2.gz GHFSRYZPGNPQNF-MHZLTWQESA-N 1 0 594.672 4.801 40 0 KJABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000001336872 551646060 /nfs/dbraw/zinc/64/60/60/551646060.db2.gz WGESJMXTXKOKIY-NDEPHWFRSA-N 1 0 542.640 4.963 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374277 551653546 /nfs/dbraw/zinc/65/35/46/551653546.db2.gz PPPYWZLVDKLJCM-SANMLTNESA-N 1 0 540.599 4.893 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374278 551653476 /nfs/dbraw/zinc/65/34/76/551653476.db2.gz PPPYWZLVDKLJCM-AREMUKBSSA-N 1 0 540.599 4.893 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374324 551653507 /nfs/dbraw/zinc/65/35/07/551653507.db2.gz MMIBEOYNELAZBR-SANMLTNESA-N 1 0 542.640 4.678 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccco1)N(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374325 551653498 /nfs/dbraw/zinc/65/34/98/551653498.db2.gz MMIBEOYNELAZBR-AREMUKBSSA-N 1 0 542.640 4.678 40 0 KJABRO CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374336 551653540 /nfs/dbraw/zinc/65/35/40/551653540.db2.gz ARCFJHXMQIZOSD-MHZLTWQESA-N 1 0 536.636 4.948 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374503 551654018 /nfs/dbraw/zinc/65/40/18/551654018.db2.gz JPZXULLUHVDAHN-MHZLTWQESA-N 1 0 512.589 4.864 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374504 551654058 /nfs/dbraw/zinc/65/40/58/551654058.db2.gz JPZXULLUHVDAHN-HHHXNRCGSA-N 1 0 512.589 4.864 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374514 551654040 /nfs/dbraw/zinc/65/40/40/551654040.db2.gz HHVZGVUSUGGAAA-NDEPHWFRSA-N 1 0 542.615 4.873 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374515 551654055 /nfs/dbraw/zinc/65/40/55/551654055.db2.gz HHVZGVUSUGGAAA-MUUNZHRXSA-N 1 0 542.615 4.873 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374524 551654067 /nfs/dbraw/zinc/65/40/67/551654067.db2.gz CAVGZRROZXLMGZ-VWLOTQADSA-N 1 0 518.618 4.926 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374525 551654028 /nfs/dbraw/zinc/65/40/28/551654028.db2.gz CAVGZRROZXLMGZ-RUZDIDTESA-N 1 0 518.618 4.926 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000001374528 551654076 /nfs/dbraw/zinc/65/40/76/551654076.db2.gz MRSVPWZYWWQCCG-SANMLTNESA-N 1 0 504.610 4.997 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000001374529 551654073 /nfs/dbraw/zinc/65/40/73/551654073.db2.gz MRSVPWZYWWQCCG-AREMUKBSSA-N 1 0 504.610 4.997 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374532 551654021 /nfs/dbraw/zinc/65/40/21/551654021.db2.gz FKZRKSLAGHVSFY-NDEPHWFRSA-N 1 0 526.616 4.907 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374533 551654064 /nfs/dbraw/zinc/65/40/64/551654064.db2.gz FKZRKSLAGHVSFY-MUUNZHRXSA-N 1 0 526.616 4.907 40 0 KJABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374634 551654423 /nfs/dbraw/zinc/65/44/23/551654423.db2.gz ZCTKJDHRBBEXMN-VWLOTQADSA-N 1 0 504.635 4.830 40 0 KJABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374636 551654372 /nfs/dbraw/zinc/65/43/72/551654372.db2.gz ZCTKJDHRBBEXMN-RUZDIDTESA-N 1 0 504.635 4.830 40 0 KJABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374637 551654317 /nfs/dbraw/zinc/65/43/17/551654317.db2.gz FKPFCALTLYWZDE-QHCPKHFHSA-N 1 0 518.618 4.551 40 0 KJABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374638 551654459 /nfs/dbraw/zinc/65/44/59/551654459.db2.gz FKPFCALTLYWZDE-HSZRJFAPSA-N 1 0 518.618 4.551 40 0 KJABRO CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374651 551654295 /nfs/dbraw/zinc/65/42/95/551654295.db2.gz BPVINAQQAJJGSQ-DEOSSOPVSA-N 1 0 516.602 4.521 40 0 KJABRO CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374652 551654344 /nfs/dbraw/zinc/65/43/44/551654344.db2.gz BPVINAQQAJJGSQ-XMMPIXPASA-N 1 0 516.602 4.521 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374693 551654673 /nfs/dbraw/zinc/65/46/73/551654673.db2.gz MPZREMCHXHYBLD-MHZLTWQESA-N 1 0 516.646 4.866 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374694 551654660 /nfs/dbraw/zinc/65/46/60/551654660.db2.gz MPZREMCHXHYBLD-HHHXNRCGSA-N 1 0 516.646 4.866 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374725 551654544 /nfs/dbraw/zinc/65/45/44/551654544.db2.gz HMDHMENGRKUULG-MHZLTWQESA-N 1 0 512.589 4.864 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374726 551654554 /nfs/dbraw/zinc/65/45/54/551654554.db2.gz HMDHMENGRKUULG-HHHXNRCGSA-N 1 0 512.589 4.864 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374745 551654900 /nfs/dbraw/zinc/65/49/00/551654900.db2.gz AXGMWHDBPSKRQL-SANMLTNESA-N 1 0 504.610 4.997 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374746 551654890 /nfs/dbraw/zinc/65/48/90/551654890.db2.gz AXGMWHDBPSKRQL-AREMUKBSSA-N 1 0 504.610 4.997 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001374848 551655288 /nfs/dbraw/zinc/65/52/88/551655288.db2.gz HQHVWGYQRWJZEA-VWLOTQADSA-N 1 0 532.620 4.759 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001374849 551655439 /nfs/dbraw/zinc/65/54/39/551655439.db2.gz HQHVWGYQRWJZEA-RUZDIDTESA-N 1 0 532.620 4.759 40 0 KJABRO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001374896 551655645 /nfs/dbraw/zinc/65/56/45/551655645.db2.gz WMOGWHSHCQXQGJ-SANMLTNESA-N 1 0 528.657 4.815 40 0 KJABRO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001374897 551655497 /nfs/dbraw/zinc/65/54/97/551655497.db2.gz WMOGWHSHCQXQGJ-AREMUKBSSA-N 1 0 528.657 4.815 40 0 KJABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374908 551655580 /nfs/dbraw/zinc/65/55/80/551655580.db2.gz PDGAJRSWJQDKMP-QHCPKHFHSA-N 1 0 522.625 4.970 40 0 KJABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374909 551655613 /nfs/dbraw/zinc/65/56/13/551655613.db2.gz PDGAJRSWJQDKMP-HSZRJFAPSA-N 1 0 522.625 4.970 40 0 KJABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374912 551655627 /nfs/dbraw/zinc/65/56/27/551655627.db2.gz FJVQUYITSISPDB-DEOSSOPVSA-N 1 0 534.661 4.839 40 0 KJABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374913 551655513 /nfs/dbraw/zinc/65/55/13/551655513.db2.gz FJVQUYITSISPDB-XMMPIXPASA-N 1 0 534.661 4.839 40 0 KJABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374916 551655482 /nfs/dbraw/zinc/65/54/82/551655482.db2.gz GMXACRQBHGJWIC-QFIPXVFZSA-N 1 0 548.644 4.559 40 0 KJABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374917 551655635 /nfs/dbraw/zinc/65/56/35/551655635.db2.gz GMXACRQBHGJWIC-JOCHJYFZSA-N 1 0 548.644 4.559 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374924 551655652 /nfs/dbraw/zinc/65/56/52/551655652.db2.gz ULFIBSCAYPVGDL-SANMLTNESA-N 1 0 524.625 4.734 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374925 551655527 /nfs/dbraw/zinc/65/55/27/551655527.db2.gz ULFIBSCAYPVGDL-AREMUKBSSA-N 1 0 524.625 4.734 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374931 551655587 /nfs/dbraw/zinc/65/55/87/551655587.db2.gz AMOYWOSMZYOWEM-SANMLTNESA-N 1 0 542.615 4.873 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374932 551655490 /nfs/dbraw/zinc/65/54/90/551655490.db2.gz AMOYWOSMZYOWEM-AREMUKBSSA-N 1 0 542.615 4.873 40 0 KJABRO CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000001375209 551656603 /nfs/dbraw/zinc/65/66/03/551656603.db2.gz ZJECKHOTFFBPMD-QHCPKHFHSA-N 1 0 502.619 4.769 40 0 KJABRO CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000001375210 551656492 /nfs/dbraw/zinc/65/64/92/551656492.db2.gz ZJECKHOTFFBPMD-HSZRJFAPSA-N 1 0 502.619 4.769 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375501 551657312 /nfs/dbraw/zinc/65/73/12/551657312.db2.gz LZDMTDGQOIDEAU-SANMLTNESA-N 1 0 512.614 4.935 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375502 551657318 /nfs/dbraw/zinc/65/73/18/551657318.db2.gz LZDMTDGQOIDEAU-AREMUKBSSA-N 1 0 512.614 4.935 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375505 551657226 /nfs/dbraw/zinc/65/72/26/551657226.db2.gz PEOXBMIYQBNPMY-DEOSSOPVSA-N 1 0 526.597 4.655 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375506 551657364 /nfs/dbraw/zinc/65/73/64/551657364.db2.gz PEOXBMIYQBNPMY-XMMPIXPASA-N 1 0 526.597 4.655 40 0 KJABRO CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375552 551657293 /nfs/dbraw/zinc/65/72/93/551657293.db2.gz VEDBQLGOVFGQIB-QFIPXVFZSA-N 1 0 502.619 4.769 40 0 KJABRO CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375553 551657219 /nfs/dbraw/zinc/65/72/19/551657219.db2.gz VEDBQLGOVFGQIB-JOCHJYFZSA-N 1 0 502.619 4.769 40 0 KJABRO CC[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 ZINC000001430431 551670012 /nfs/dbraw/zinc/67/00/12/551670012.db2.gz SBGUJUZVKRHORC-LBCJCTBSSA-N 1 0 550.442 4.932 40 0 KJABRO O[C@@H](COc1c(F)cc(Br)cc1F)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000001470110 551680187 /nfs/dbraw/zinc/68/01/87/551680187.db2.gz MQIMAGKWBAYBIE-JOCHJYFZSA-N 1 0 517.414 4.874 40 0 KJABRO CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C[NH3+])c2)c(F)c1 ZINC000001490578 561676277 /nfs/dbraw/zinc/67/62/77/561676277.db2.gz ZLUOAFAJSUPHOG-UHFFFAOYSA-N 1 0 532.519 4.812 40 0 in-vitro KJABRO Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@@H](O)C[N@@H+]1C[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C)(C)C ZINC000001995485 551736203 /nfs/dbraw/zinc/73/62/03/551736203.db2.gz QAGYKUNXZHXKMR-XLOGNDFISA-N 1 0 567.796 4.748 40 0 KJABRO COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000002395943 552110182 /nfs/dbraw/zinc/11/01/82/552110182.db2.gz BENFIYDUHHUKEQ-FPYGCLRLSA-N 1 0 509.242 4.624 40 0 KJABRO Cc1nsc2nc([C@H](C(C)C)N(CCC[NH3+])C(=O)c3ccc(C)cc3)n(Cc3ccccc3)c(=O)c12 ZINC000003842421 561683805 /nfs/dbraw/zinc/68/38/05/561683805.db2.gz SMFXSYMLJDHGIE-DEOSSOPVSA-N 1 0 503.672 4.706 40 0 investigational KJABRO Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C)(C)C ZINC000003874489 552421420 /nfs/dbraw/zinc/42/14/20/552421420.db2.gz QAGYKUNXZHXKMR-UCQRENLISA-N 1 0 567.796 4.748 40 0 aggregator,in-vitro KJABRO Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@@H](O)C[N@@H+]1C[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C)(C)C ZINC000003874490 552421371 /nfs/dbraw/zinc/42/13/71/552421371.db2.gz QAGYKUNXZHXKMR-URROMKBVSA-N 1 0 567.796 4.748 40 0 KJABRO CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc31)-c1cc3c(c(=O)n1C2)CO[C@@]3(O)CC ZINC000003918170 552422230 /nfs/dbraw/zinc/42/22/30/552422230.db2.gz HJJHCRZQVMWZSJ-YTTGMZPUSA-N 1 0 558.679 4.522 40 0 in-vitro KJABRO CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 ZINC000004426028 552460436 /nfs/dbraw/zinc/46/04/36/552460436.db2.gz ISJSHQTWOHGCMM-NDEPHWFRSA-N 1 0 613.825 4.531 40 0 investigational KJABRO COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCC[NH3+])N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005460489 552502667 /nfs/dbraw/zinc/50/26/67/552502667.db2.gz JBTFQOSFMKZRTP-LOYHVIPDSA-N 1 0 614.699 4.841 40 0 KJABRO COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCC[NH3+])N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005460494 552502555 /nfs/dbraw/zinc/50/25/55/552502555.db2.gz JBTFQOSFMKZRTP-XZWHSSHBSA-N 1 0 614.699 4.841 40 0 KJABRO COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC[NH3+])N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005460504 552502567 /nfs/dbraw/zinc/50/25/67/552502567.db2.gz JBTFQOSFMKZRTP-IHLOFXLRSA-N 1 0 614.699 4.841 40 0 KJABRO COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC[NH3+])N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005460509 552502656 /nfs/dbraw/zinc/50/26/56/552502656.db2.gz JBTFQOSFMKZRTP-KYJUHHDHSA-N 1 0 614.699 4.841 40 0 KJABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000006078168 552529505 /nfs/dbraw/zinc/52/95/05/552529505.db2.gz JHQWZWAATRKXAS-UHFFFAOYSA-N 1 0 508.688 4.862 40 0 KJABRO CCOc1ccc(NC(=S)N(CCC[NH+](CC)CC)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 ZINC000006078175 552529464 /nfs/dbraw/zinc/52/94/64/552529464.db2.gz PILKZXFGMAHZTB-UHFFFAOYSA-N 1 0 526.703 4.875 40 0 KJABRO CCOc1ccc(NC(=S)N(CCC[NH+](CC)CC)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 ZINC000006078199 552529470 /nfs/dbraw/zinc/52/94/70/552529470.db2.gz BCZMVDNAHMQQFI-UHFFFAOYSA-N 1 0 524.687 4.629 40 0 KJABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccc(C)cc1C ZINC000006078201 552529508 /nfs/dbraw/zinc/52/95/08/552529508.db2.gz GMDULJLOGQXLDZ-UHFFFAOYSA-N 1 0 508.688 4.847 40 0 KJABRO CCOc1ccc(NC(=S)N(CCC[NH+](CC)CC)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 ZINC000006078210 552529473 /nfs/dbraw/zinc/52/94/73/552529473.db2.gz NNKBJVUHNAKPPP-UHFFFAOYSA-N 1 0 510.660 4.586 40 0 KJABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)Nc3ccccc3C(=O)OC)cc2c1 ZINC000006135029 552538735 /nfs/dbraw/zinc/53/87/35/552538735.db2.gz GJMKHMRBPNMIKC-UHFFFAOYSA-N 1 0 508.688 4.808 40 0 KJABRO CCc1ccccc1NC(=S)N(CCC[NH+](CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006135458 552539579 /nfs/dbraw/zinc/53/95/79/552539579.db2.gz RSMGUQCFLWUUKL-UHFFFAOYSA-N 1 0 508.688 4.793 40 0 KJABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCCc1ccc(OC)c(OC)c1 ZINC000006162580 552555213 /nfs/dbraw/zinc/55/52/13/552555213.db2.gz OLFKEXSKCOVFDR-UHFFFAOYSA-N 1 0 538.758 4.813 40 0 KJABRO C[N@H+](CC(=O)Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1)C1CCCCC1 ZINC000006173208 552558999 /nfs/dbraw/zinc/55/89/99/552558999.db2.gz JVYNTKVLRGIEIW-UHFFFAOYSA-N 1 0 510.685 4.765 40 0 KJABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000006192972 552564879 /nfs/dbraw/zinc/56/48/79/552564879.db2.gz BDGJPWCGVGQATF-FQEVSTJZSA-N 1 0 510.704 4.715 40 0 KJABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000006192973 552564915 /nfs/dbraw/zinc/56/49/15/552564915.db2.gz BDGJPWCGVGQATF-HXUWFJFHSA-N 1 0 510.704 4.715 40 0 KJABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006192975 552564838 /nfs/dbraw/zinc/56/48/38/552564838.db2.gz VRICDYVOXJQYKL-UHFFFAOYSA-N 1 0 500.640 4.615 40 0 KJABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1cccc(Cl)c1 ZINC000006193000 552564917 /nfs/dbraw/zinc/56/49/17/552564917.db2.gz LRJFGBCKRARKRQ-UHFFFAOYSA-N 1 0 515.079 4.884 40 0 KJABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(Cl)c1 ZINC000006193017 552564855 /nfs/dbraw/zinc/56/48/55/552564855.db2.gz RBXQZXBJTNRZRR-UHFFFAOYSA-N 1 0 501.052 4.841 40 0 KJABRO CC[NH+](CC)CCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000006193108 552565128 /nfs/dbraw/zinc/56/51/28/552565128.db2.gz ZYDVHACXJFWFNO-UHFFFAOYSA-N 1 0 524.731 4.505 40 0 KJABRO CC[NH+](CC)CCCNC(=S)N(CCc1ccccc1C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000006193112 552565144 /nfs/dbraw/zinc/56/51/44/552565144.db2.gz HIMAOBOAMBPRQP-UHFFFAOYSA-N 1 0 524.731 4.505 40 0 KJABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006193188 552565213 /nfs/dbraw/zinc/56/52/13/552565213.db2.gz SQLITONEICJMFB-UHFFFAOYSA-N 1 0 510.704 4.544 40 0 KJABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006193319 552565115 /nfs/dbraw/zinc/56/51/15/552565115.db2.gz YURRWQHWNSJCGR-UHFFFAOYSA-N 1 0 503.068 4.740 40 0 KJABRO C[NH+]1CCN(c2ccc(NC(=O)c3cc(Br)cc(Br)c3I)cc2)CC1 ZINC000006287880 552578409 /nfs/dbraw/zinc/57/84/09/552578409.db2.gz CNNFJBHEEXVMFA-UHFFFAOYSA-N 1 0 579.074 4.820 40 0 KJABRO COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000006288727 552578366 /nfs/dbraw/zinc/57/83/66/552578366.db2.gz FNBDFLSDHOBXNH-UHFFFAOYSA-N 1 0 527.282 4.943 40 0 KJABRO CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=[NH2+])NO)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 ZINC000006716615 1067207484 /nfs/dbraw/zinc/20/74/84/1067207484.db2.gz HUASEDVYRABWCV-NDEPHWFRSA-N 1 0 629.824 4.551 40 0 investigational KJABRO CC(=O)N1CCC(C(=O)N(CCC[NH+]2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1 ZINC000006718478 552972516 /nfs/dbraw/zinc/97/25/16/552972516.db2.gz ASSJTMUEFHUKMJ-UHFFFAOYSA-N 1 0 553.147 4.684 40 0 in-vitro KJABRO O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000008444782 553051669 /nfs/dbraw/zinc/05/16/69/553051669.db2.gz UTDNFSHITUPIRW-BZUAXINKSA-N 1 0 532.792 4.880 40 0 KJABRO O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000008444786 553051713 /nfs/dbraw/zinc/05/17/13/553051713.db2.gz UTDNFSHITUPIRW-OAGGEKHMSA-N 1 0 532.792 4.880 40 0 KJABRO Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccc(F)cc2)n1 ZINC000008622844 1066471867 /nfs/dbraw/zinc/47/18/67/1066471867.db2.gz YKWHCOXTGRHMIO-AMDXRBSFSA-N 1 0 504.679 4.822 40 0 biogenic,in-vitro KJABRO Cc1nc(-c2ccccc2Br)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=O)COc2ccccc2)n1 ZINC000008623129 560107530 /nfs/dbraw/zinc/10/75/30/560107530.db2.gz JNZSZKZETMPPDJ-MZKRTTBSSA-N 1 0 521.459 4.588 40 0 biogenic,in-vitro KJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCCn3ccnc3)C[C@@H](c3ccc(F)cc3)N21 ZINC000008636012 291866508 /nfs/dbraw/zinc/86/65/08/291866508.db2.gz XGOYXCKVXRSDQC-VPIUVCPKSA-N 1 0 501.606 4.528 40 0 biogenic,in-vitro KJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCCn3ccnc3)C[C@@H](c3ccc(F)cc3)N21 ZINC000008636013 553105118 /nfs/dbraw/zinc/10/51/18/553105118.db2.gz XGOYXCKVXRSDQC-DXXVALNZSA-N 1 0 501.606 4.528 40 0 biogenic,in-vitro KJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCCn3ccnc3)C[C@@H](c3ccccc3F)N21 ZINC000008636137 291866503 /nfs/dbraw/zinc/86/65/03/291866503.db2.gz SDLOMCXOGDYEDI-OQVMAISDSA-N 1 0 501.606 4.528 40 0 biogenic,in-vitro KJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2C[C@@H]([NH2+]CCCn3ccnc3)C[C@@H](c3ccc(F)c(F)c3)N12 ZINC000008636143 291866496 /nfs/dbraw/zinc/86/64/96/291866496.db2.gz UTKHDUBDDKASEQ-UFZSTKPESA-N 1 0 519.596 4.667 40 0 biogenic,in-vitro KJABRO COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CC[NH+](Cc3ccccc3C)CC2)cc1OC ZINC000009062968 553205235 /nfs/dbraw/zinc/20/52/35/553205235.db2.gz UWOKXUGCVLVRGU-UHFFFAOYSA-N 1 0 515.654 4.835 40 0 KJABRO COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CC[NH+](Cc3ccc(C)cc3)CC2)cc1OC ZINC000009063173 553205227 /nfs/dbraw/zinc/20/52/27/553205227.db2.gz NWNUHYOJYRSWRC-UHFFFAOYSA-N 1 0 515.654 4.835 40 0 KJABRO CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1 ZINC000009063516 553205536 /nfs/dbraw/zinc/20/55/36/553205536.db2.gz AJEQXLZCYSOHSY-UHFFFAOYSA-N 1 0 511.619 4.876 40 0 KJABRO COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)cc1OC ZINC000009063542 553205582 /nfs/dbraw/zinc/20/55/82/553205582.db2.gz XQUBFNOOLHQEIY-UHFFFAOYSA-N 1 0 519.617 4.666 40 0 KJABRO CC(C)(C)c1ccccc1OC[C@H](O)C[NH+]1CCC(CN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000009434027 553263642 /nfs/dbraw/zinc/26/36/42/553263642.db2.gz DOVUTYXAERXZIQ-HSZRJFAPSA-N 1 0 500.639 4.885 40 0 KJABRO CC(C)(C)c1ccccc1OC[C@@H](O)C[NH+]1CCC(CN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000009434028 553263674 /nfs/dbraw/zinc/26/36/74/553263674.db2.gz DOVUTYXAERXZIQ-QHCPKHFHSA-N 1 0 500.639 4.885 40 0 KJABRO CC[NH+](CC)Cc1ccc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1 ZINC000009694772 553299467 /nfs/dbraw/zinc/29/94/67/553299467.db2.gz MQVWISZXWPWBBL-UHFFFAOYSA-N 1 0 512.651 4.733 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2cccc(C(F)(F)F)c2)cc1 ZINC000010111151 553328157 /nfs/dbraw/zinc/32/81/57/553328157.db2.gz XFGPFSLXPPLORJ-UHFFFAOYSA-N 1 0 511.610 4.591 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2cc(Cl)cc(Cl)c2)cc1 ZINC000010111152 553328186 /nfs/dbraw/zinc/32/81/86/553328186.db2.gz FFJGIHWQPOEDOS-UHFFFAOYSA-N 1 0 512.503 4.879 40 0 KJABRO CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1 ZINC000010111286 553328419 /nfs/dbraw/zinc/32/84/19/553328419.db2.gz YXIVETDUZCYUAF-UHFFFAOYSA-N 1 0 512.503 4.956 40 0 KJABRO Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCCC[NH+](C)C)cc1 ZINC000010111410 553328423 /nfs/dbraw/zinc/32/84/23/553328423.db2.gz UXFRJUMKSJNGRW-UHFFFAOYSA-N 1 0 500.064 4.725 40 0 KJABRO O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCC1 ZINC000010277375 553331432 /nfs/dbraw/zinc/33/14/32/553331432.db2.gz PVMMNKNBYZIFHF-UHFFFAOYSA-N 1 0 518.001 4.546 40 0 KJABRO O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCC1 ZINC000010277425 553331438 /nfs/dbraw/zinc/33/14/38/553331438.db2.gz MLSADIVNHVRYAZ-UHFFFAOYSA-N 1 0 518.001 4.546 40 0 KJABRO COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCC[NH+]2CCCCC2)cc1 ZINC000010278315 553331430 /nfs/dbraw/zinc/33/14/30/553331430.db2.gz YFOVVHDUZUQWTD-UHFFFAOYSA-N 1 0 521.683 4.697 40 0 KJABRO COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)cc1OC ZINC000010338741 553335087 /nfs/dbraw/zinc/33/50/87/553335087.db2.gz HKCRJUBDWLPUSV-UHFFFAOYSA-N 1 0 501.627 4.915 40 0 KJABRO CC1CC[NH+](CCCNC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1 ZINC000010540686 553337659 /nfs/dbraw/zinc/33/76/59/553337659.db2.gz TURBKENYOGYPAO-UHFFFAOYSA-N 1 0 505.684 4.934 40 0 KJABRO CC1CC[NH+](CCCNC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)CC1 ZINC000010540933 553337607 /nfs/dbraw/zinc/33/76/07/553337607.db2.gz CYXZKYWNUKPLNV-UHFFFAOYSA-N 1 0 512.503 4.811 40 0 KJABRO CC(C)(C)c1ccc(OC[C@@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000012170587 553353267 /nfs/dbraw/zinc/35/32/67/553353267.db2.gz OKBFLFSFIVPINF-DEOSSOPVSA-N 1 0 500.639 4.885 40 0 KJABRO CC(C)(C)c1ccc(OC[C@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000012170588 553353235 /nfs/dbraw/zinc/35/32/35/553353235.db2.gz OKBFLFSFIVPINF-XMMPIXPASA-N 1 0 500.639 4.885 40 0 KJABRO COC(=O)c1ccc([C@H](C(=O)NC2CCCCC2)N(CC[NH+]2CCCCC2)C(=O)Cc2cccs2)cc1 ZINC000012477481 553372288 /nfs/dbraw/zinc/37/22/88/553372288.db2.gz ZCHKUYSQVDMHOD-HHHXNRCGSA-N 1 0 525.715 4.582 40 0 KJABRO COC(=O)c1ccc([C@@H](C(=O)NC2CCCCC2)N(CC[NH+]2CCCCC2)C(=O)Cc2cccs2)cc1 ZINC000012477487 553372322 /nfs/dbraw/zinc/37/23/22/553372322.db2.gz ZCHKUYSQVDMHOD-MHZLTWQESA-N 1 0 525.715 4.582 40 0 KJABRO CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)no1)c1ccccc1 ZINC000012482751 553376092 /nfs/dbraw/zinc/37/60/92/553376092.db2.gz QGYDYTAQVTYRFW-SVBPBHIXSA-N 1 0 500.687 4.951 40 0 biogenic,in-vitro KJABRO CC1(C)C[C@H]([NH2+]Cc2ccc(CO)o2)[C@@]2(CCC(=O)NCCc3c[nH]c4ccccc34)CC[C@](C)(O)C[C@@H]12 ZINC000012531493 553386422 /nfs/dbraw/zinc/38/64/22/553386422.db2.gz UURFIUUBKGZSBW-FXZOGHEHSA-N 1 0 521.702 4.818 40 0 biogenic,in-vitro KJABRO COc1ccccc1CNC(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 ZINC000012601886 553402029 /nfs/dbraw/zinc/40/20/29/553402029.db2.gz ZEYSUZPLVTUJIL-KZQOYIJHSA-N 1 0 507.638 4.648 40 0 biogenic,in-vitro KJABRO COc1ccccc1CNC(=O)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 ZINC000012601887 571360573 /nfs/dbraw/zinc/36/05/73/571360573.db2.gz ZEYSUZPLVTUJIL-ITHJLQSDSA-N 1 0 507.638 4.648 40 0 biogenic,in-vitro KJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000012635671 553406694 /nfs/dbraw/zinc/40/66/94/553406694.db2.gz FFFSKURGDNFBJS-JOCHJYFZSA-N 1 0 506.672 4.615 40 0 KJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000012635676 553406761 /nfs/dbraw/zinc/40/67/61/553406761.db2.gz FFFSKURGDNFBJS-QFIPXVFZSA-N 1 0 506.672 4.615 40 0 KJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(OC)cc1OC ZINC000012635716 553406724 /nfs/dbraw/zinc/40/67/24/553406724.db2.gz ZDHAFYJROQOBGD-JOCHJYFZSA-N 1 0 508.688 4.845 40 0 KJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(OC)cc1OC ZINC000012635720 553406709 /nfs/dbraw/zinc/40/67/09/553406709.db2.gz ZDHAFYJROQOBGD-QFIPXVFZSA-N 1 0 508.688 4.845 40 0 KJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCc1ccc(OC)c(OC)c1 ZINC000012635725 553406716 /nfs/dbraw/zinc/40/67/16/553406716.db2.gz RNBSTOGWNJATEB-RUZDIDTESA-N 1 0 536.742 4.566 40 0 KJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCc1ccc(OC)c(OC)c1 ZINC000012635731 553406781 /nfs/dbraw/zinc/40/67/81/553406781.db2.gz RNBSTOGWNJATEB-VWLOTQADSA-N 1 0 536.742 4.566 40 0 KJABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012709096 553416478 /nfs/dbraw/zinc/41/64/78/553416478.db2.gz QHWPTGAIUJEGKQ-UHFFFAOYSA-N 1 0 501.027 4.965 40 0 KJABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012709103 553416473 /nfs/dbraw/zinc/41/64/73/553416473.db2.gz MPDHQNNMGXGYOT-UHFFFAOYSA-N 1 0 501.027 4.965 40 0 KJABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012709108 553416463 /nfs/dbraw/zinc/41/64/63/553416463.db2.gz WJVUHJCESKSPCI-UHFFFAOYSA-N 1 0 501.027 4.965 40 0 KJABRO Cc1ccc(OCC(=O)N(CCC[NH+](C)C)c2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)cc1 ZINC000012833640 553421383 /nfs/dbraw/zinc/42/13/83/553421383.db2.gz ZWNNWLPVVFYEFI-UHFFFAOYSA-N 1 0 501.052 4.650 40 0 KJABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013494871 553460832 /nfs/dbraw/zinc/46/08/32/553460832.db2.gz IQLZLMRDKZLMQQ-HSZRJFAPSA-N 1 0 502.619 4.850 40 0 KJABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013494873 553460817 /nfs/dbraw/zinc/46/08/17/553460817.db2.gz IQLZLMRDKZLMQQ-QHCPKHFHSA-N 1 0 502.619 4.850 40 0 KJABRO CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013494875 553460812 /nfs/dbraw/zinc/46/08/12/553460812.db2.gz JPTFFYUOVCCBHV-XMMPIXPASA-N 1 0 500.603 4.820 40 0 KJABRO CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013494877 553460790 /nfs/dbraw/zinc/46/07/90/553460790.db2.gz JPTFFYUOVCCBHV-DEOSSOPVSA-N 1 0 500.603 4.820 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013494883 553460846 /nfs/dbraw/zinc/46/08/46/553460846.db2.gz GUIUCXMYXQHQOP-AREMUKBSSA-N 1 0 522.609 4.754 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013494885 553460807 /nfs/dbraw/zinc/46/08/07/553460807.db2.gz GUIUCXMYXQHQOP-SANMLTNESA-N 1 0 522.609 4.754 40 0 KJABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013495081 553461367 /nfs/dbraw/zinc/46/13/67/553461367.db2.gz IGOVKSYUDMDRIL-JOCHJYFZSA-N 1 0 506.582 4.681 40 0 KJABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013495083 553461288 /nfs/dbraw/zinc/46/12/88/553461288.db2.gz IGOVKSYUDMDRIL-QFIPXVFZSA-N 1 0 506.582 4.681 40 0 KJABRO COc1cc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1OC ZINC000013498824 553464934 /nfs/dbraw/zinc/46/49/34/553464934.db2.gz YVNFIJMTGRYWDM-QHCPKHFHSA-N 1 0 510.664 4.748 40 0 KJABRO COc1cc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1OC ZINC000013498825 553464964 /nfs/dbraw/zinc/46/49/64/553464964.db2.gz YVNFIJMTGRYWDM-HSZRJFAPSA-N 1 0 510.664 4.748 40 0 KJABRO COc1ccccc1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)[C@H](c1nnnn1C(C)(C)C)C(C)C ZINC000013498826 553465049 /nfs/dbraw/zinc/46/50/49/553465049.db2.gz ZAQSCIVIFWQXDC-SANMLTNESA-N 1 0 534.661 4.695 40 0 KJABRO COc1ccccc1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)[C@@H](c1nnnn1C(C)(C)C)C(C)C ZINC000013498827 553465033 /nfs/dbraw/zinc/46/50/33/553465033.db2.gz ZAQSCIVIFWQXDC-AREMUKBSSA-N 1 0 534.661 4.695 40 0 KJABRO COc1cc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1OC ZINC000013498830 553465010 /nfs/dbraw/zinc/46/50/10/553465010.db2.gz QXNQKRWSXJEXIE-MHZLTWQESA-N 1 0 528.613 4.573 40 0 KJABRO COc1cc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1OC ZINC000013498831 553464985 /nfs/dbraw/zinc/46/49/85/553464985.db2.gz QXNQKRWSXJEXIE-HHHXNRCGSA-N 1 0 528.613 4.573 40 0 KJABRO Cc1cc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498898 553464914 /nfs/dbraw/zinc/46/49/14/553464914.db2.gz QANBNVHNDPMCTR-AHKZPQOWSA-N 1 0 500.647 4.710 40 0 KJABRO Cc1cc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498899 553464923 /nfs/dbraw/zinc/46/49/23/553464923.db2.gz QANBNVHNDPMCTR-BDYUSTAISA-N 1 0 500.647 4.710 40 0 KJABRO Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 ZINC000013499046 553464991 /nfs/dbraw/zinc/46/49/91/553464991.db2.gz UKTVVEPWLROSCO-RPLLCQBOSA-N 1 0 518.637 4.849 40 0 KJABRO Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 ZINC000013499047 553464927 /nfs/dbraw/zinc/46/49/27/553464927.db2.gz UKTVVEPWLROSCO-IGKIAQTJSA-N 1 0 518.637 4.849 40 0 KJABRO Cc1cc(C)c2cc(CN(Cc3cccnc3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000013499052 553465003 /nfs/dbraw/zinc/46/50/03/553465003.db2.gz UGRXPZWMBUOEKA-MUUNZHRXSA-N 1 0 507.642 4.974 40 0 KJABRO Cc1cc(C)c2cc(CN(Cc3cccnc3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000013499053 553465016 /nfs/dbraw/zinc/46/50/16/553465016.db2.gz UGRXPZWMBUOEKA-NDEPHWFRSA-N 1 0 507.642 4.974 40 0 KJABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O ZINC000013499253 553465338 /nfs/dbraw/zinc/46/53/38/553465338.db2.gz MTIJPHKRDJAOIX-XTEPFMGCSA-N 1 0 530.673 4.808 40 0 KJABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O ZINC000013499254 553465250 /nfs/dbraw/zinc/46/52/50/553465250.db2.gz MTIJPHKRDJAOIX-XCZPVHLTSA-N 1 0 530.673 4.808 40 0 KJABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013499301 553465350 /nfs/dbraw/zinc/46/53/50/553465350.db2.gz CHEDUFQRLCUMNA-AZGAKELHSA-N 1 0 504.610 4.685 40 0 KJABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013499302 553465344 /nfs/dbraw/zinc/46/53/44/553465344.db2.gz CHEDUFQRLCUMNA-AHWVRZQESA-N 1 0 504.610 4.685 40 0 KJABRO CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000013499355 553465362 /nfs/dbraw/zinc/46/53/62/553465362.db2.gz YTBVUMMCHXIPIO-AREMUKBSSA-N 1 0 516.577 4.847 40 0 KJABRO CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000013499356 553465282 /nfs/dbraw/zinc/46/52/82/553465282.db2.gz YTBVUMMCHXIPIO-SANMLTNESA-N 1 0 516.577 4.847 40 0 KJABRO CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013499367 553465319 /nfs/dbraw/zinc/46/53/19/553465319.db2.gz UZDUCEIUGLBESB-XMMPIXPASA-N 1 0 532.645 4.941 40 0 KJABRO CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013499368 553465359 /nfs/dbraw/zinc/46/53/59/553465359.db2.gz UZDUCEIUGLBESB-DEOSSOPVSA-N 1 0 532.645 4.941 40 0 KJABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013499399 553465565 /nfs/dbraw/zinc/46/55/65/553465565.db2.gz HRHWNNLXCWJFSG-RUZDIDTESA-N 1 0 514.630 4.620 40 0 KJABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013499400 553465552 /nfs/dbraw/zinc/46/55/52/553465552.db2.gz HRHWNNLXCWJFSG-VWLOTQADSA-N 1 0 514.630 4.620 40 0 KJABRO CCC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013499413 553465609 /nfs/dbraw/zinc/46/56/09/553465609.db2.gz UBVSTNFACFUGHC-AREMUKBSSA-N 1 0 528.657 4.815 40 0 KJABRO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013499414 553465586 /nfs/dbraw/zinc/46/55/86/553465586.db2.gz UBVSTNFACFUGHC-SANMLTNESA-N 1 0 528.657 4.815 40 0 KJABRO CCC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500195 553465751 /nfs/dbraw/zinc/46/57/51/553465751.db2.gz BFNMRVCGNZQSBL-RUZDIDTESA-N 1 0 530.629 4.586 40 0 KJABRO CCC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500196 553465747 /nfs/dbraw/zinc/46/57/47/553465747.db2.gz BFNMRVCGNZQSBL-VWLOTQADSA-N 1 0 530.629 4.586 40 0 KJABRO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500203 553465756 /nfs/dbraw/zinc/46/57/56/553465756.db2.gz KXUGFPMTDTVUHT-RUZDIDTESA-N 1 0 514.630 4.968 40 0 KJABRO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500204 553465769 /nfs/dbraw/zinc/46/57/69/553465769.db2.gz KXUGFPMTDTVUHT-VWLOTQADSA-N 1 0 514.630 4.968 40 0 KJABRO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501218 553466487 /nfs/dbraw/zinc/46/64/87/553466487.db2.gz KLWSOMFAQSAASI-RUZDIDTESA-N 1 0 514.630 4.772 40 0 KJABRO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501219 553466469 /nfs/dbraw/zinc/46/64/69/553466469.db2.gz KLWSOMFAQSAASI-VWLOTQADSA-N 1 0 514.630 4.772 40 0 KJABRO COc1ccc(S(=O)(=O)N(CCO)c2ccccc2C[N@H+](C)C/C=C\c2ccc(Cl)cc2)cc1 ZINC000013519416 553468237 /nfs/dbraw/zinc/46/82/37/553468237.db2.gz LLLQTDSSHZREGW-WAYWQWQTSA-N 1 0 501.048 4.681 40 0 KJABRO c1nn(-c2ccccc2)c2nc(N3CCOCC3)nc(N3CC[NH+](C4c5ccccc5-c5ccccc54)CC3)c12 ZINC000013549892 553470096 /nfs/dbraw/zinc/47/00/96/553470096.db2.gz SKWVGLXGJNLTRO-UHFFFAOYSA-N 1 0 529.648 4.544 40 0 KJABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1)c1cccc(Cl)c1Cl ZINC000013612584 553477802 /nfs/dbraw/zinc/47/78/02/553477802.db2.gz ARTUXLVXSPTRJY-UHFFFAOYSA-N 1 0 512.503 4.956 40 0 KJABRO CC1CC[NH+](CCCNC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000013669103 553481288 /nfs/dbraw/zinc/48/12/88/553481288.db2.gz WSYPFGFFPMXTGI-UHFFFAOYSA-N 1 0 505.684 4.934 40 0 KJABRO CC1CC[NH+](CCCNC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)CC1 ZINC000013669386 553481321 /nfs/dbraw/zinc/48/13/21/553481321.db2.gz FNADJGUORLIYLS-UHFFFAOYSA-N 1 0 512.503 4.811 40 0 KJABRO Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCCC[NH+](C)C)cc1)S(=O)(=O)c1ccccc1 ZINC000013669539 553481479 /nfs/dbraw/zinc/48/14/79/553481479.db2.gz DQOKJGAYNWGRPV-UHFFFAOYSA-N 1 0 500.064 4.725 40 0 KJABRO Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCC[NH+]2CCCCC2)cc1 ZINC000013669621 553481490 /nfs/dbraw/zinc/48/14/90/553481490.db2.gz JKLPBAFSEOSUHH-UHFFFAOYSA-N 1 0 505.684 4.996 40 0 KJABRO COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCC[NH+]2CCC(C)CC2)cc1 ZINC000013670251 553481691 /nfs/dbraw/zinc/48/16/91/553481691.db2.gz SAEZDDLMKLEENZ-UHFFFAOYSA-N 1 0 535.710 4.943 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2cc(Cl)cc(Cl)c2)cc1 ZINC000013675268 553482569 /nfs/dbraw/zinc/48/25/69/553482569.db2.gz NSOLCWBYGXSPKF-UHFFFAOYSA-N 1 0 512.503 4.735 40 0 KJABRO Cc1nsc2nc([C@@H](C(C)C)N(CCC[NH3+])C(=O)c3ccc(C)cc3)n(Cc3ccccc3)c(=O)c12 ZINC000014191768 561737538 /nfs/dbraw/zinc/73/75/38/561737538.db2.gz SMFXSYMLJDHGIE-XMMPIXPASA-N 1 0 503.672 4.706 40 0 investigational KJABRO CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc31)-c1cc3c(c(=O)n1C2)CO[C@]3(O)CC ZINC000014262468 553506699 /nfs/dbraw/zinc/50/66/99/553506699.db2.gz HJJHCRZQVMWZSJ-JGCGQSQUSA-N 1 0 558.679 4.522 40 0 in-vitro KJABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 ZINC000014277253 553510100 /nfs/dbraw/zinc/51/01/00/553510100.db2.gz VOYDXKYIQNQNOG-UHFFFAOYSA-N 1 0 513.461 4.978 40 0 KJABRO C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000014943696 553521755 /nfs/dbraw/zinc/52/17/55/553521755.db2.gz BSLNTCMTDKFTLK-RNHSVQDQSA-N 1 0 506.389 4.533 40 0 KJABRO O=C1c2cc(Br)cc(Br)c2OCC1(CN1CCCCC1)C[NH+]1CCCCC1 ZINC000015229106 553529647 /nfs/dbraw/zinc/52/96/47/553529647.db2.gz VQHAFRSACPMVLB-UHFFFAOYSA-N 1 0 500.275 4.745 40 0 KJABRO C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000015320417 553531839 /nfs/dbraw/zinc/53/18/39/553531839.db2.gz SIZOWOMSYOWCDN-RVPUXHFISA-N 1 0 505.549 4.519 40 0 KJABRO CC(C)(C)c1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)N3CCN(c4ccccn4)CC3)no2)cc1 ZINC000015673763 553534126 /nfs/dbraw/zinc/53/41/26/553534126.db2.gz BUZKVPMRPGIDPJ-ZEQRLZLVSA-N 1 0 501.675 4.541 40 0 biogenic,in-vitro KJABRO COc1cc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000016189127 553556112 /nfs/dbraw/zinc/55/61/12/553556112.db2.gz PCAUNWHVLMDEEO-UHFFFAOYSA-N 1 0 525.074 4.806 40 0 KJABRO Cc1cc(I)c2c(c1)C(=O)C(CN1CCC[C@@H](C)C1)(C[N@@H+]1CCC[C@@H](C)C1)CO2 ZINC000016284097 553558414 /nfs/dbraw/zinc/55/84/14/553558414.db2.gz BNTHIZBZHTVGFG-QZTJIDSGSA-N 1 0 510.460 4.625 40 0 KJABRO Cc1cc(I)c2c(c1)C(=O)[C@](CN1CCC[C@@H](C)C1)(C[N@@H+]1CCC[C@H](C)C1)CO2 ZINC000016284099 553558430 /nfs/dbraw/zinc/55/84/30/553558430.db2.gz BNTHIZBZHTVGFG-MRSFGVLCSA-N 1 0 510.460 4.625 40 0 KJABRO Cn1nnnc1SCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000016363661 553561536 /nfs/dbraw/zinc/56/15/36/553561536.db2.gz XWZOFZJLBIKUFN-UHFFFAOYSA-N 1 0 503.253 4.740 40 0 KJABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1 ZINC000016401399 553562862 /nfs/dbraw/zinc/56/28/62/553562862.db2.gz QKOLFPANHCTNKI-UHFFFAOYSA-N 1 0 509.853 4.661 40 0 KJABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2Cl)cc1 ZINC000016449999 553565095 /nfs/dbraw/zinc/56/50/95/553565095.db2.gz WTVUOMSQSOTSCU-UHFFFAOYSA-N 1 0 509.853 4.661 40 0 KJABRO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016688469 553573112 /nfs/dbraw/zinc/57/31/12/553573112.db2.gz KUVZRWTXDIMPSJ-UHFFFAOYSA-N 1 0 509.455 4.951 40 0 KJABRO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1Cl ZINC000016688695 553573206 /nfs/dbraw/zinc/57/32/06/553573206.db2.gz MBMYAPNMVMXJHJ-UHFFFAOYSA-N 1 0 509.455 4.951 40 0 KJABRO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000016689149 553573454 /nfs/dbraw/zinc/57/34/54/553573454.db2.gz MHVHSBHNUQJADN-UHFFFAOYSA-N 1 0 509.455 4.951 40 0 KJABRO O=C(Nc1nc2ccccc2n1CC[NH+]1CCCCC1)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 ZINC000017783146 1067208000 /nfs/dbraw/zinc/20/80/00/1067208000.db2.gz LYSXKXNYHCKISL-YDXVBCDDSA-N 1 0 508.070 4.701 40 0 KJABRO O[C@H](COc1c(F)cc(Br)cc1F)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019362667 553613679 /nfs/dbraw/zinc/61/36/79/553613679.db2.gz MQIMAGKWBAYBIE-QFIPXVFZSA-N 1 0 517.414 4.874 40 0 KJABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000019369917 553614233 /nfs/dbraw/zinc/61/42/33/553614233.db2.gz XESODQRWBFMKEB-BABIULLVSA-N 1 0 500.683 4.679 40 0 KJABRO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)cc2c1 ZINC000019941381 553643980 /nfs/dbraw/zinc/64/39/80/553643980.db2.gz GLLZEOVQJJGXGM-HHHXNRCGSA-N 1 0 503.695 4.622 40 0 KJABRO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)cc2c1 ZINC000019941382 553643883 /nfs/dbraw/zinc/64/38/83/553643883.db2.gz GLLZEOVQJJGXGM-MHZLTWQESA-N 1 0 503.695 4.622 40 0 KJABRO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)cc2c1 ZINC000019941606 553645220 /nfs/dbraw/zinc/64/52/20/553645220.db2.gz DORWGJRCAFGSKD-HHHXNRCGSA-N 1 0 503.695 4.676 40 0 KJABRO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)cc2c1 ZINC000019941607 553645215 /nfs/dbraw/zinc/64/52/15/553645215.db2.gz DORWGJRCAFGSKD-MHZLTWQESA-N 1 0 503.695 4.676 40 0 KJABRO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)cc12 ZINC000020079474 553676613 /nfs/dbraw/zinc/67/66/13/553676613.db2.gz AIEYMIYYUBVRGL-HHHXNRCGSA-N 1 0 503.695 4.676 40 0 KJABRO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)cc12 ZINC000020079476 553676638 /nfs/dbraw/zinc/67/66/38/553676638.db2.gz AIEYMIYYUBVRGL-MHZLTWQESA-N 1 0 503.695 4.676 40 0 KJABRO Cc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c2cc1C ZINC000020079806 553677245 /nfs/dbraw/zinc/67/72/45/553677245.db2.gz TWHLVPIYQYBUIZ-HHHXNRCGSA-N 1 0 503.695 4.676 40 0 KJABRO Cc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)c(=O)[nH]c2cc1C ZINC000020079809 553677254 /nfs/dbraw/zinc/67/72/54/553677254.db2.gz TWHLVPIYQYBUIZ-MHZLTWQESA-N 1 0 503.695 4.676 40 0 KJABRO O=C(Nc1ccc(I)cc1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020241827 553626723 /nfs/dbraw/zinc/62/67/23/553626723.db2.gz TVAOLLRFWZXLPW-UHFFFAOYSA-N 1 0 511.407 4.861 40 0 KJABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000020412410 553647157 /nfs/dbraw/zinc/64/71/57/553647157.db2.gz XESODQRWBFMKEB-VUEUVUINSA-N 1 0 500.683 4.679 40 0 KJABRO C[N@H+](CCc1ccccc1)[C@H]1[C@@H](CN(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)O[C@@H](CO)[C@H]1O ZINC000020464710 553656795 /nfs/dbraw/zinc/65/67/95/553656795.db2.gz PPGLGXXZGBCTPT-GIFPIDKJSA-N 1 0 529.508 4.659 40 0 biogenic,in-vitro KJABRO COCC[NH2+][C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000020504073 553667984 /nfs/dbraw/zinc/66/79/84/553667984.db2.gz SYTDEYKNFAXTER-ABQRKTDGSA-N 1 0 501.549 4.767 40 0 biogenic,in-vitro KJABRO CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000020583468 553676689 /nfs/dbraw/zinc/67/66/89/553676689.db2.gz BTARBYGTKJGGRC-NDEPHWFRSA-N 1 0 525.649 4.683 40 0 KJABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(Cl)c3)o2)c1 ZINC000021595470 553714609 /nfs/dbraw/zinc/71/46/09/553714609.db2.gz YOCSDGVYZMADAW-UHFFFAOYSA-N 1 0 527.046 4.574 40 0 KJABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)c1 ZINC000021596135 553715246 /nfs/dbraw/zinc/71/52/46/553715246.db2.gz AWYFUXQWNMYJRA-FMIVXFBMSA-N 1 0 524.415 4.899 40 0 KJABRO O=C(NCCCN1CC[NH+](CCCNC(=O)Nc2ccc(Br)cc2)CC1)Nc1ccc(Br)cc1 ZINC000022584804 553747442 /nfs/dbraw/zinc/74/74/42/553747442.db2.gz NPEOEWIHBHMVES-UHFFFAOYSA-N 1 0 596.368 4.553 40 0 KJABRO O=C(NCCN[C@H](c1ccccc1)[C@H]([NH2+]CCNC(=O)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000022590766 553747880 /nfs/dbraw/zinc/74/78/80/553747880.db2.gz MUHYHXUJJZSZOX-LOYHVIPDSA-N 1 0 506.650 4.508 40 0 KJABRO O=C(NCCN[C@@H](c1ccccc1)[C@@H]([NH2+]CCNC(=O)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000022590771 553747903 /nfs/dbraw/zinc/74/79/03/553747903.db2.gz MUHYHXUJJZSZOX-KYJUHHDHSA-N 1 0 506.650 4.508 40 0 KJABRO CC[NH+](CC)Cc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 ZINC000022824939 553752374 /nfs/dbraw/zinc/75/23/74/553752374.db2.gz BFNKNSKJFKTVIF-UHFFFAOYSA-N 1 0 501.821 4.913 40 0 KJABRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cccc(Br)c1 ZINC000022833708 553756261 /nfs/dbraw/zinc/75/62/61/553756261.db2.gz RJHOOQLQCROCLV-UHFFFAOYSA-N 1 0 509.473 4.898 40 0 KJABRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccccc1Br ZINC000022833711 553756233 /nfs/dbraw/zinc/75/62/33/553756233.db2.gz YRGZDBSRFUBTFP-UHFFFAOYSA-N 1 0 509.473 4.898 40 0 KJABRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(Br)cc1 ZINC000022833716 553756318 /nfs/dbraw/zinc/75/63/18/553756318.db2.gz JQOZENFIBZRZLN-UHFFFAOYSA-N 1 0 509.473 4.898 40 0 KJABRO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866295 553763407 /nfs/dbraw/zinc/76/34/07/553763407.db2.gz LODJIAWLCDLGFN-ZQAZVOLISA-N 1 0 605.743 4.589 40 0 KJABRO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866301 553763478 /nfs/dbraw/zinc/76/34/78/553763478.db2.gz LODJIAWLCDLGFN-CPBHLAHYSA-N 1 0 605.743 4.589 40 0 KJABRO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866352 553763436 /nfs/dbraw/zinc/76/34/36/553763436.db2.gz LODJIAWLCDLGFN-RYCFQHDISA-N 1 0 605.743 4.589 40 0 KJABRO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866358 553763369 /nfs/dbraw/zinc/76/33/69/553763369.db2.gz LODJIAWLCDLGFN-CYTLCNBWSA-N 1 0 605.743 4.589 40 0 KJABRO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866427 553763675 /nfs/dbraw/zinc/76/36/75/553763675.db2.gz MZCDFWGCMKBEGP-ZQAZVOLISA-N 1 0 589.744 4.753 40 0 KJABRO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866446 553763728 /nfs/dbraw/zinc/76/37/28/553763728.db2.gz MZCDFWGCMKBEGP-CPBHLAHYSA-N 1 0 589.744 4.753 40 0 KJABRO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866539 553764130 /nfs/dbraw/zinc/76/41/30/553764130.db2.gz MZCDFWGCMKBEGP-RYCFQHDISA-N 1 0 589.744 4.753 40 0 KJABRO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866561 553764168 /nfs/dbraw/zinc/76/41/68/553764168.db2.gz MZCDFWGCMKBEGP-CYTLCNBWSA-N 1 0 589.744 4.753 40 0 KJABRO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022869619 553764692 /nfs/dbraw/zinc/76/46/92/553764692.db2.gz SMRBXHOACNOIKX-ZQAZVOLISA-N 1 0 589.744 4.807 40 0 KJABRO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022869632 553764728 /nfs/dbraw/zinc/76/47/28/553764728.db2.gz SMRBXHOACNOIKX-CPBHLAHYSA-N 1 0 589.744 4.807 40 0 KJABRO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022869702 553764617 /nfs/dbraw/zinc/76/46/17/553764617.db2.gz SMRBXHOACNOIKX-RYCFQHDISA-N 1 0 589.744 4.807 40 0 KJABRO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022869713 553764656 /nfs/dbraw/zinc/76/46/56/553764656.db2.gz SMRBXHOACNOIKX-CYTLCNBWSA-N 1 0 589.744 4.807 40 0 KJABRO Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000022869768 553765041 /nfs/dbraw/zinc/76/50/41/553765041.db2.gz IBXXLWFUCBAXIM-UVMMSNCQSA-N 1 0 589.744 4.807 40 0 KJABRO Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000022869783 553764990 /nfs/dbraw/zinc/76/49/90/553764990.db2.gz IBXXLWFUCBAXIM-YDYNHKSESA-N 1 0 589.744 4.807 40 0 KJABRO Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000022869847 553765019 /nfs/dbraw/zinc/76/50/19/553765019.db2.gz IBXXLWFUCBAXIM-QPQHGXMVSA-N 1 0 589.744 4.807 40 0 KJABRO Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000022869860 553765029 /nfs/dbraw/zinc/76/50/29/553765029.db2.gz IBXXLWFUCBAXIM-LHXZUMEBSA-N 1 0 589.744 4.807 40 0 KJABRO Cc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2cc1C ZINC000022870154 553765025 /nfs/dbraw/zinc/76/50/25/553765025.db2.gz COLRNPKYMIVMQZ-ZQAZVOLISA-N 1 0 589.744 4.807 40 0 KJABRO Cc1cc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2cc1C ZINC000022870172 553765322 /nfs/dbraw/zinc/76/53/22/553765322.db2.gz COLRNPKYMIVMQZ-CPBHLAHYSA-N 1 0 589.744 4.807 40 0 KJABRO Cc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2cc1C ZINC000022870254 553765288 /nfs/dbraw/zinc/76/52/88/553765288.db2.gz COLRNPKYMIVMQZ-RYCFQHDISA-N 1 0 589.744 4.807 40 0 KJABRO Cc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2cc1C ZINC000022870275 553765306 /nfs/dbraw/zinc/76/53/06/553765306.db2.gz COLRNPKYMIVMQZ-CYTLCNBWSA-N 1 0 589.744 4.807 40 0 KJABRO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc12 ZINC000022870353 553765233 /nfs/dbraw/zinc/76/52/33/553765233.db2.gz DXIFKXOZNCBAKA-UVMMSNCQSA-N 1 0 589.744 4.807 40 0 KJABRO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc12 ZINC000022870363 553765555 /nfs/dbraw/zinc/76/55/55/553765555.db2.gz DXIFKXOZNCBAKA-YDYNHKSESA-N 1 0 589.744 4.807 40 0 KJABRO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc12 ZINC000022871623 553765562 /nfs/dbraw/zinc/76/55/62/553765562.db2.gz DXIFKXOZNCBAKA-QPQHGXMVSA-N 1 0 589.744 4.807 40 0 KJABRO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc12 ZINC000022871633 553765596 /nfs/dbraw/zinc/76/55/96/553765596.db2.gz DXIFKXOZNCBAKA-LHXZUMEBSA-N 1 0 589.744 4.807 40 0 KJABRO Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1C ZINC000022872716 553765844 /nfs/dbraw/zinc/76/58/44/553765844.db2.gz RNYHEOUSEFPOGD-ZQAZVOLISA-N 1 0 589.744 4.807 40 0 KJABRO Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1C ZINC000022872726 553765825 /nfs/dbraw/zinc/76/58/25/553765825.db2.gz RNYHEOUSEFPOGD-CPBHLAHYSA-N 1 0 589.744 4.807 40 0 KJABRO Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1C ZINC000022872765 553765864 /nfs/dbraw/zinc/76/58/64/553765864.db2.gz RNYHEOUSEFPOGD-RYCFQHDISA-N 1 0 589.744 4.807 40 0 KJABRO Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1C ZINC000022872774 553765852 /nfs/dbraw/zinc/76/58/52/553765852.db2.gz RNYHEOUSEFPOGD-CYTLCNBWSA-N 1 0 589.744 4.807 40 0 KJABRO CC(C)CCn1c2nnc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2c2ccccc2c1=O ZINC000022927336 553767547 /nfs/dbraw/zinc/76/75/47/553767547.db2.gz XUHSLUHVGQJYPI-UHFFFAOYSA-N 1 0 520.681 4.998 40 0 KJABRO COc1cc(C[NH2+]CCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022942535 553768541 /nfs/dbraw/zinc/76/85/41/553768541.db2.gz CAKNTAKGRMZZII-UHFFFAOYSA-N 1 0 504.252 4.765 40 0 KJABRO CCOc1cc(CNCC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000023471928 553786890 /nfs/dbraw/zinc/78/68/90/553786890.db2.gz CBNBHDGBPRFVGH-CQSZACIVSA-N 1 0 506.268 4.794 40 0 KJABRO CCOc1cc(CNCC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000023471931 553786850 /nfs/dbraw/zinc/78/68/50/553786850.db2.gz CBNBHDGBPRFVGH-AWEZNQCLSA-N 1 0 506.268 4.794 40 0 KJABRO O=C(NCCN[C@H](c1ccccc1)[C@@H]([NH2+]CCNC(=O)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000023477061 553787282 /nfs/dbraw/zinc/78/72/82/553787282.db2.gz MUHYHXUJJZSZOX-RNPORBBMSA-N 1 0 506.650 4.508 40 0 KJABRO [NH3+]C[C@@H]1CCC[C@H](CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1 ZINC000026273247 561777545 /nfs/dbraw/zinc/77/75/45/561777545.db2.gz DAMXHAMKVXERLM-QEGDFHJFSA-N 1 0 539.724 4.731 40 0 KJABRO CC[NH+](CC)CCCN(C(=O)c1ccc(CN2CCOCC2)o1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000028456830 553842111 /nfs/dbraw/zinc/84/21/11/553842111.db2.gz NPCAUFSEDUJPFX-GDLZYMKVSA-N 1 0 556.723 4.615 40 0 KJABRO CC[NH+](CC)CCCN(C(=O)c1ccc(CN2CCOCC2)o1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000028456832 553842291 /nfs/dbraw/zinc/84/22/91/553842291.db2.gz NPCAUFSEDUJPFX-LJAQVGFWSA-N 1 0 556.723 4.615 40 0 KJABRO O[C@H](Cn1c2ccccc2c2cc(I)ccc21)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000028464532 553842139 /nfs/dbraw/zinc/84/21/39/553842139.db2.gz OUQSYZBOQJBSQM-QFIPXVFZSA-N 1 0 525.434 4.578 40 0 KJABRO O[C@@H](Cn1c2ccccc2c2cc(I)ccc21)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000028464537 553842469 /nfs/dbraw/zinc/84/24/69/553842469.db2.gz OUQSYZBOQJBSQM-JOCHJYFZSA-N 1 0 525.434 4.578 40 0 KJABRO Cc1ccc(N2CC[NH+](C[C@@H](O)Cn3c4ccccc4c4cc(I)ccc43)CC2)cc1 ZINC000028464542 553842542 /nfs/dbraw/zinc/84/25/42/553842542.db2.gz CUPQIIFOAHTRSP-JOCHJYFZSA-N 1 0 525.434 4.891 40 0 KJABRO Cc1ccc(N2CC[NH+](C[C@H](O)Cn3c4ccccc4c4cc(I)ccc43)CC2)cc1 ZINC000028464547 553842453 /nfs/dbraw/zinc/84/24/53/553842453.db2.gz CUPQIIFOAHTRSP-QFIPXVFZSA-N 1 0 525.434 4.891 40 0 KJABRO CSCC[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 ZINC000029749069 553850967 /nfs/dbraw/zinc/85/09/67/553850967.db2.gz DZHLJYMOQCOYLT-LBCJCTBSSA-N 1 0 532.065 4.613 40 0 KJABRO COCCN1CC[NH+](C[C@@H]2C=C(C)[C@H](Cc3nnc(Cc4c[nH]c5ccccc45)o3)C[C@H]2C(C)C)CC1 ZINC000030883051 553860680 /nfs/dbraw/zinc/86/06/80/553860680.db2.gz HWKGZROXEWOMIG-RMDSEJHCSA-N 1 0 505.707 4.803 40 0 biogenic,in-vitro KJABRO COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+]4CCN(c5ncccn5)CC4)C=C3C)o2)cc1 ZINC000030883294 553860791 /nfs/dbraw/zinc/86/07/91/553860791.db2.gz IRLADLDBNAPGGE-GNKBHMEESA-N 1 0 502.663 4.755 40 0 biogenic,in-vitro KJABRO COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccccc1N1CC[NH+](C)CC1 ZINC000033621458 553964682 /nfs/dbraw/zinc/96/46/82/553964682.db2.gz GINHIXLBLKEUSX-BQYQJAHWSA-N 1 0 509.242 4.624 40 0 KJABRO Cc1cc(I)c2c(c1)C(=O)C(CN1CCC[C@H](C)C1)(C[N@@H+]1CCC[C@H](C)C1)CO2 ZINC000034913427 554029409 /nfs/dbraw/zinc/02/94/09/554029409.db2.gz BNTHIZBZHTVGFG-ROUUACIJSA-N 1 0 510.460 4.625 40 0 KJABRO C[NH+](C)CCCNC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(Cl)cc2)[C@H](C(=O)OC(C)(C)C)[C@@](C)(O)C1 ZINC000035323678 554043071 /nfs/dbraw/zinc/04/30/71/554043071.db2.gz HYLLWXCSKVAJES-ZCUZBQTDSA-N 1 0 523.114 4.673 40 0 KJABRO C[NH+](C)CCCNC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(Cl)cc2)[C@H](C(=O)OC(C)(C)C)[C@](C)(O)C1 ZINC000035323680 554043173 /nfs/dbraw/zinc/04/31/73/554043173.db2.gz HYLLWXCSKVAJES-TWLCBMPQSA-N 1 0 523.114 4.673 40 0 KJABRO C[NH+](C)CCCNC1=C(C(=O)OC(C)(C)C)[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)OC(C)(C)C)[C@@](C)(O)C1 ZINC000035323683 554043052 /nfs/dbraw/zinc/04/30/52/554043052.db2.gz HYLLWXCSKVAJES-PRKAKTJASA-N 1 0 523.114 4.673 40 0 KJABRO C[NH+](C)CCCNC1=C(C(=O)OC(C)(C)C)[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)OC(C)(C)C)[C@](C)(O)C1 ZINC000035323685 554043165 /nfs/dbraw/zinc/04/31/65/554043165.db2.gz HYLLWXCSKVAJES-MOSBNWHCSA-N 1 0 523.114 4.673 40 0 KJABRO COc1ccc(NC(=O)OC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nc(C)n2)cc1 ZINC000035415845 554049528 /nfs/dbraw/zinc/04/95/28/554049528.db2.gz YDWVJJJYJRWVNE-NZJKTDFXSA-N 1 0 501.631 4.953 40 0 biogenic,in-vitro KJABRO COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+]4CCN(c5cnccn5)CC4)C=C3C)o2)cc1 ZINC000035442670 554055001 /nfs/dbraw/zinc/05/50/01/554055001.db2.gz OIANBRMCEAZYDJ-GNKBHMEESA-N 1 0 502.663 4.755 40 0 biogenic,in-vitro KJABRO COc1ccccc1N1CC[NH+](C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cncn4C)o3)C[C@H]2C(C)C)CC1 ZINC000035442732 554054907 /nfs/dbraw/zinc/05/49/07/554054907.db2.gz DDZNXRGNJHQXQV-HJOGWXRNSA-N 1 0 504.679 4.698 40 0 biogenic,in-vitro KJABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]CCc4ccc(OC)c(OC)c4)cc23)cc1 ZINC000035533919 554058101 /nfs/dbraw/zinc/05/81/01/554058101.db2.gz LKMBTVHTHJBKHQ-UHFFFAOYSA-N 1 0 510.594 4.739 40 0 KJABRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cc(-n2cnnc2)ccc1Br ZINC000035684157 554063136 /nfs/dbraw/zinc/06/31/36/554063136.db2.gz HYRCOWFELKUYGM-UHFFFAOYSA-N 1 0 517.431 4.604 40 0 KJABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000036369555 554224236 /nfs/dbraw/zinc/22/42/36/554224236.db2.gz XESODQRWBFMKEB-LAUKHPPBSA-N 1 0 500.683 4.679 40 0 KJABRO CCOc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=[NH+]CCN3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000036617830 554226344 /nfs/dbraw/zinc/22/63/44/554226344.db2.gz VABRVOGSSUESFS-HHHXNRCGSA-N 1 0 503.986 4.887 40 0 KJABRO CCOc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=[NH+]CCN3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000036617831 554226308 /nfs/dbraw/zinc/22/63/08/554226308.db2.gz VABRVOGSSUESFS-MHZLTWQESA-N 1 0 503.986 4.887 40 0 KJABRO COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CC[NH+](Cc3cccc(C)c3)CC2)cc1OC ZINC000039755956 554280418 /nfs/dbraw/zinc/28/04/18/554280418.db2.gz BFOFPFQQZUFGHY-UHFFFAOYSA-N 1 0 515.654 4.835 40 0 KJABRO CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)cc2)cc1 ZINC000039761153 554280348 /nfs/dbraw/zinc/28/03/48/554280348.db2.gz UNORAYKFKWJBNV-UHFFFAOYSA-N 1 0 511.619 4.876 40 0 KJABRO COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1OC ZINC000039767991 554280640 /nfs/dbraw/zinc/28/06/40/554280640.db2.gz WTJQZTWKAJWATO-UHFFFAOYSA-N 1 0 519.617 4.666 40 0 KJABRO COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000039768886 554281006 /nfs/dbraw/zinc/28/10/06/554281006.db2.gz UHMBDBNJZRXDJZ-UHFFFAOYSA-N 1 0 501.627 4.527 40 0 KJABRO CC(C)c1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000044857236 554305554 /nfs/dbraw/zinc/30/55/54/554305554.db2.gz XQUIDZLVGBLGDU-UHFFFAOYSA-N 1 0 505.684 4.918 40 0 KJABRO Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000044857250 554305511 /nfs/dbraw/zinc/30/55/11/554305511.db2.gz ASCMKXBESNMDJQ-UHFFFAOYSA-N 1 0 512.075 4.756 40 0 KJABRO Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000044857251 554305591 /nfs/dbraw/zinc/30/55/91/554305591.db2.gz FMPGKGRFCPQNKO-UHFFFAOYSA-N 1 0 512.075 4.756 40 0 KJABRO Cc1c(Cl)cccc1N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000044857252 554305587 /nfs/dbraw/zinc/30/55/87/554305587.db2.gz GQHCKHVNFOAEDE-UHFFFAOYSA-N 1 0 512.075 4.756 40 0 KJABRO Cc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000044857253 554305480 /nfs/dbraw/zinc/30/54/80/554305480.db2.gz UQKCPSAMKWLNEZ-UHFFFAOYSA-N 1 0 512.075 4.756 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2ccc(C)cc2C)cc1 ZINC000044857262 554305573 /nfs/dbraw/zinc/30/55/73/554305573.db2.gz HSMRBXQCKMKBFR-UHFFFAOYSA-N 1 0 505.684 4.719 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2cc(C)ccc2C)cc1 ZINC000044857263 554305566 /nfs/dbraw/zinc/30/55/66/554305566.db2.gz AWVZQHPAXNPSJG-UHFFFAOYSA-N 1 0 505.684 4.719 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2cc(C)cc(C)c2)cc1 ZINC000044857264 554305602 /nfs/dbraw/zinc/30/56/02/554305602.db2.gz KPGYCVAHCUZRMM-UHFFFAOYSA-N 1 0 505.684 4.719 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2ccc(C)c(C)c2)cc1 ZINC000044857265 554305610 /nfs/dbraw/zinc/30/56/10/554305610.db2.gz VBHOTXZJGDCTRJ-UHFFFAOYSA-N 1 0 505.684 4.719 40 0 KJABRO CCc1ccccc1N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000044857266 554305617 /nfs/dbraw/zinc/30/56/17/554305617.db2.gz ZKBTVYOWLROFGI-UHFFFAOYSA-N 1 0 505.684 4.665 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2ccccc2Cl)cc1 ZINC000044857268 554305753 /nfs/dbraw/zinc/30/57/53/554305753.db2.gz KLQFZMAJOWNFFS-UHFFFAOYSA-N 1 0 512.075 4.756 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2cccc(Cl)c2)cc1 ZINC000044857269 554305755 /nfs/dbraw/zinc/30/57/55/554305755.db2.gz ZNTLRBBHECNWJF-UHFFFAOYSA-N 1 0 512.075 4.756 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2ccc(Cl)cc2)cc1 ZINC000044857270 554305733 /nfs/dbraw/zinc/30/57/33/554305733.db2.gz APQQGTJAOYRPFW-UHFFFAOYSA-N 1 0 512.075 4.756 40 0 KJABRO CCOc1ccccc1N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000044857273 554305784 /nfs/dbraw/zinc/30/57/84/554305784.db2.gz SUWYPMVYSPFPAY-UHFFFAOYSA-N 1 0 521.683 4.501 40 0 KJABRO CCOc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000044857274 554305764 /nfs/dbraw/zinc/30/57/64/554305764.db2.gz YNCKQRRJPHBQPN-UHFFFAOYSA-N 1 0 521.683 4.501 40 0 KJABRO CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2ccc(C)cc2)cc1 ZINC000044857330 554305774 /nfs/dbraw/zinc/30/57/74/554305774.db2.gz AZKSRPZYWOZLDD-UHFFFAOYSA-N 1 0 521.683 4.501 40 0 KJABRO CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2ccc(C)cc2)cc1 ZINC000044857331 554305737 /nfs/dbraw/zinc/30/57/37/554305737.db2.gz MAXBXIGFKGIIPG-UHFFFAOYSA-N 1 0 523.724 4.824 40 0 KJABRO CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000044857337 554305795 /nfs/dbraw/zinc/30/57/95/554305795.db2.gz VINLERGTAVXHRM-UHFFFAOYSA-N 1 0 512.075 4.832 40 0 KJABRO CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000044857338 554305735 /nfs/dbraw/zinc/30/57/35/554305735.db2.gz FVTBGXIKLNKKFW-UHFFFAOYSA-N 1 0 512.075 4.832 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2cccc(C)c2C)cc1 ZINC000044857340 554305807 /nfs/dbraw/zinc/30/58/07/554305807.db2.gz WKAGZUURQILKEG-UHFFFAOYSA-N 1 0 505.684 4.719 40 0 KJABRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000044857342 554305830 /nfs/dbraw/zinc/30/58/30/554305830.db2.gz QTHGLWVFCTWDMM-QFIPXVFZSA-N 1 0 507.656 4.546 40 0 KJABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000044857343 554305815 /nfs/dbraw/zinc/30/58/15/554305815.db2.gz QTHGLWVFCTWDMM-JOCHJYFZSA-N 1 0 507.656 4.546 40 0 KJABRO Cc1ccc(N(Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)S(C)(=O)=O)cc1C ZINC000044857347 554305788 /nfs/dbraw/zinc/30/57/88/554305788.db2.gz RUWMIBCTGKGJTG-UHFFFAOYSA-N 1 0 505.684 4.795 40 0 KJABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000044871554 554306030 /nfs/dbraw/zinc/30/60/30/554306030.db2.gz YYOYXUIKLVFBNK-UHFFFAOYSA-N 1 0 535.754 4.833 40 0 KJABRO Cc1ccccc1N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000044871637 554305946 /nfs/dbraw/zinc/30/59/46/554305946.db2.gz DHVINWIEVDIBNM-UHFFFAOYSA-N 1 0 512.075 4.756 40 0 KJABRO Cc1cccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000044871641 554305962 /nfs/dbraw/zinc/30/59/62/554305962.db2.gz WAIXCBAQFZSBHM-UHFFFAOYSA-N 1 0 512.075 4.756 40 0 KJABRO Cc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000044871646 554305933 /nfs/dbraw/zinc/30/59/33/554305933.db2.gz HQUDNMFVZTUABV-UHFFFAOYSA-N 1 0 512.075 4.756 40 0 KJABRO O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000044871902 554306210 /nfs/dbraw/zinc/30/62/10/554306210.db2.gz VHHQGYDLHHGRMK-UHFFFAOYSA-N 1 0 516.038 4.587 40 0 KJABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1)c1cccc(Cl)c1 ZINC000044872027 554306277 /nfs/dbraw/zinc/30/62/77/554306277.db2.gz AWZICIMIOCWBFD-UHFFFAOYSA-N 1 0 512.075 4.832 40 0 KJABRO Cc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000044873481 554306507 /nfs/dbraw/zinc/30/65/07/554306507.db2.gz AWDXGHVQEHAZBZ-UHFFFAOYSA-N 1 0 505.684 4.801 40 0 KJABRO Cc1ccc(C)c(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000044873486 554306481 /nfs/dbraw/zinc/30/64/81/554306481.db2.gz QGBGMDZQHAIAEJ-UHFFFAOYSA-N 1 0 505.684 4.801 40 0 KJABRO Cc1cc(C)cc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000044873491 554306463 /nfs/dbraw/zinc/30/64/63/554306463.db2.gz ZDDSIWKKKBYCKB-UHFFFAOYSA-N 1 0 505.684 4.801 40 0 KJABRO Cc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1C ZINC000044873496 554306505 /nfs/dbraw/zinc/30/65/05/554306505.db2.gz UJGVLPVWGZJQAW-UHFFFAOYSA-N 1 0 505.684 4.801 40 0 KJABRO CCc1ccccc1N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000044873502 554306476 /nfs/dbraw/zinc/30/64/76/554306476.db2.gz GPWJFRJCSJBJLA-UHFFFAOYSA-N 1 0 505.684 4.747 40 0 KJABRO O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044873510 554306493 /nfs/dbraw/zinc/30/64/93/554306493.db2.gz QSLDJCBGGAWBBM-UHFFFAOYSA-N 1 0 512.075 4.838 40 0 KJABRO O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044873515 554306458 /nfs/dbraw/zinc/30/64/58/554306458.db2.gz QOODLCDAUUKPPT-UHFFFAOYSA-N 1 0 512.075 4.838 40 0 KJABRO O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044873519 554306491 /nfs/dbraw/zinc/30/64/91/554306491.db2.gz MXLVRUXDMGACTC-UHFFFAOYSA-N 1 0 512.075 4.838 40 0 KJABRO CCOc1ccccc1N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000044873533 554306452 /nfs/dbraw/zinc/30/64/52/554306452.db2.gz UHGDDACFLSAPPY-UHFFFAOYSA-N 1 0 521.683 4.583 40 0 KJABRO CCOc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000044873538 554306465 /nfs/dbraw/zinc/30/64/65/554306465.db2.gz XQFXQWPNPIUQND-UHFFFAOYSA-N 1 0 521.683 4.583 40 0 KJABRO COc1ccc(C)cc1N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000044873553 554306524 /nfs/dbraw/zinc/30/65/24/554306524.db2.gz RAORSPUVJOQTCU-UHFFFAOYSA-N 1 0 521.683 4.501 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c2ccccc2C)cc1 ZINC000044873598 554306469 /nfs/dbraw/zinc/30/64/69/554306469.db2.gz KMPPNRHZZMWITI-UHFFFAOYSA-N 1 0 505.684 4.801 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c2cccc(C)c2)cc1 ZINC000044873602 554306498 /nfs/dbraw/zinc/30/64/98/554306498.db2.gz NWKUDICKUAFLJJ-UHFFFAOYSA-N 1 0 505.684 4.801 40 0 KJABRO Cc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000044873606 554306455 /nfs/dbraw/zinc/30/64/55/554306455.db2.gz BFHQNDDYKKLRCA-UHFFFAOYSA-N 1 0 505.684 4.801 40 0 KJABRO COc1cccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000044873658 554306739 /nfs/dbraw/zinc/30/67/39/554306739.db2.gz BOZLNODYMHVEII-UHFFFAOYSA-N 1 0 521.683 4.501 40 0 KJABRO COc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000044873663 554306745 /nfs/dbraw/zinc/30/67/45/554306745.db2.gz AGMDUHCHBQNZSZ-UHFFFAOYSA-N 1 0 521.683 4.501 40 0 KJABRO CCOc1ccccc1N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000044873668 554306714 /nfs/dbraw/zinc/30/67/14/554306714.db2.gz XBSZMOSUNOJRCC-UHFFFAOYSA-N 1 0 535.710 4.891 40 0 KJABRO CCOc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000044873675 554306776 /nfs/dbraw/zinc/30/67/76/554306776.db2.gz LUSITJQDJYNNQP-UHFFFAOYSA-N 1 0 535.710 4.891 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c2ccccc2F)cc1 ZINC000044873680 554306748 /nfs/dbraw/zinc/30/67/48/554306748.db2.gz BZBQXXGLEZJXMV-UHFFFAOYSA-N 1 0 509.647 4.632 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c2ccc(F)cc2)cc1 ZINC000044873685 554306773 /nfs/dbraw/zinc/30/67/73/554306773.db2.gz CXPWJJPSXXFHEX-UHFFFAOYSA-N 1 0 509.647 4.632 40 0 KJABRO COc1ccc(C)cc1N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000044873690 554306788 /nfs/dbraw/zinc/30/67/88/554306788.db2.gz MYVKXACZAXRDLK-UHFFFAOYSA-N 1 0 535.710 4.810 40 0 KJABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(Oc2ccccc2)cc1 ZINC000044873866 554306785 /nfs/dbraw/zinc/30/67/85/554306785.db2.gz MQMZQILCHBMVLJ-UHFFFAOYSA-N 1 0 507.656 4.547 40 0 KJABRO Cc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000044873935 554306718 /nfs/dbraw/zinc/30/67/18/554306718.db2.gz NFXZRZMZTGIAPV-UHFFFAOYSA-N 1 0 509.647 4.632 40 0 KJABRO CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c2ccc(C)cc2)cc1 ZINC000044873940 554306759 /nfs/dbraw/zinc/30/67/59/554306759.db2.gz DFOZNJBGBNOYFH-UHFFFAOYSA-N 1 0 535.710 4.891 40 0 KJABRO COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c2ccc(C)cc2)cc1 ZINC000044873945 554306779 /nfs/dbraw/zinc/30/67/79/554306779.db2.gz YTLRBGFGTPZHMZ-UHFFFAOYSA-N 1 0 521.683 4.501 40 0 KJABRO CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c2ccccc2)cc1 ZINC000044873951 554306754 /nfs/dbraw/zinc/30/67/54/554306754.db2.gz KZVOPNDJRKXCNG-UHFFFAOYSA-N 1 0 521.683 4.583 40 0 KJABRO CCc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000044873986 554306737 /nfs/dbraw/zinc/30/67/37/554306737.db2.gz HWNUFLNGPBNIOK-UHFFFAOYSA-N 1 0 505.684 4.747 40 0 KJABRO C[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000044874001 554306735 /nfs/dbraw/zinc/30/67/35/554306735.db2.gz UIOKSWIOWWFORA-QHCPKHFHSA-N 1 0 521.683 4.936 40 0 KJABRO C[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000044874006 554306756 /nfs/dbraw/zinc/30/67/56/554306756.db2.gz UIOKSWIOWWFORA-HSZRJFAPSA-N 1 0 521.683 4.936 40 0 KJABRO O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044874011 554306707 /nfs/dbraw/zinc/30/67/07/554306707.db2.gz MRUXICJVFZTUGS-UHFFFAOYSA-N 1 0 512.075 4.838 40 0 KJABRO Cc1cccc(N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1C ZINC000044874034 554306765 /nfs/dbraw/zinc/30/67/65/554306765.db2.gz AZQUXOPDVNRDEN-UHFFFAOYSA-N 1 0 505.684 4.801 40 0 KJABRO COc1ccccc1N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000044874040 554306728 /nfs/dbraw/zinc/30/67/28/554306728.db2.gz MVTMSAUXKXYKJL-UHFFFAOYSA-N 1 0 521.683 4.501 40 0 KJABRO Cc1ccc(CN(c2ccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)cc2)S(C)(=O)=O)cc1 ZINC000044874055 554306711 /nfs/dbraw/zinc/30/67/11/554306711.db2.gz RLSPHIZNZFQUMN-UHFFFAOYSA-N 1 0 505.684 4.877 40 0 KJABRO Cc1ccccc1CN(c1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1)S(C)(=O)=O ZINC000044874071 554306704 /nfs/dbraw/zinc/30/67/04/554306704.db2.gz HOAHSANBHDFZAW-UHFFFAOYSA-N 1 0 505.684 4.877 40 0 KJABRO CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(Cl)c(Cl)cc1Cl ZINC000044874110 554307008 /nfs/dbraw/zinc/30/70/08/554307008.db2.gz KQNZPNONJKZHCT-UHFFFAOYSA-N 1 0 518.894 4.715 40 0 KJABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000044874452 554306975 /nfs/dbraw/zinc/30/69/75/554306975.db2.gz WLJMJBNOBHLMBL-UHFFFAOYSA-N 1 0 504.096 4.821 40 0 KJABRO CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000044874541 554307005 /nfs/dbraw/zinc/30/70/05/554307005.db2.gz CBAWUGNVHDFBGM-UHFFFAOYSA-N 1 0 509.647 4.708 40 0 KJABRO CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000044874546 554307000 /nfs/dbraw/zinc/30/70/00/554307000.db2.gz LQXCPULNNFACIP-UHFFFAOYSA-N 1 0 509.647 4.708 40 0 KJABRO Cc1cccc(N(Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)cc2)S(C)(=O)=O)c1 ZINC000044874556 554307295 /nfs/dbraw/zinc/30/72/95/554307295.db2.gz VJGXTVJOELFVCE-UHFFFAOYSA-N 1 0 505.684 4.877 40 0 KJABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000044874640 554307189 /nfs/dbraw/zinc/30/71/89/554307189.db2.gz HBEOLXCSIMAEBR-UHFFFAOYSA-N 1 0 504.096 4.821 40 0 KJABRO CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c2)CC1 ZINC000044874645 554307291 /nfs/dbraw/zinc/30/72/91/554307291.db2.gz ULIOIUBYGIMIAX-UHFFFAOYSA-N 1 0 504.096 4.677 40 0 KJABRO CS(=O)(=O)N(CCCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(Cl)ccc1Cl ZINC000044874740 554307274 /nfs/dbraw/zinc/30/72/74/554307274.db2.gz GPMJZKDNVMDZDC-UHFFFAOYSA-N 1 0 512.503 4.842 40 0 KJABRO CSc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000044875125 554307247 /nfs/dbraw/zinc/30/72/47/554307247.db2.gz BMJYWKVESZDATN-UHFFFAOYSA-N 1 0 515.745 4.745 40 0 KJABRO CSc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1C(=O)N1CCCCCC1 ZINC000044875131 554307214 /nfs/dbraw/zinc/30/72/14/554307214.db2.gz JZGVYAUSANIUMW-UHFFFAOYSA-N 1 0 515.745 4.889 40 0 KJABRO CN(CC[NH+](C)C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc4c(ccn4CC(F)(F)F)c(N4CCOCC4)n3)cc2)cc1 ZINC000049780622 554325883 /nfs/dbraw/zinc/32/58/83/554325883.db2.gz GMASZVAHNYVURN-UHFFFAOYSA-N 1 0 624.668 4.775 40 0 in-vitro KJABRO Nc1nc(Nc2ccc3c(c2)CC[C@H]([NH+]2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2 ZINC000051951668 554329439 /nfs/dbraw/zinc/32/94/39/554329439.db2.gz KXMZDGSRSGHMMK-RUZDIDTESA-N 1 0 506.658 4.882 40 0 in-man KJABRO CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641113 554361487 /nfs/dbraw/zinc/36/14/87/554361487.db2.gz IGGRSDBFXWRGQG-SANMLTNESA-N 1 0 502.619 4.800 40 0 KJABRO CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641117 554361271 /nfs/dbraw/zinc/36/12/71/554361271.db2.gz IGGRSDBFXWRGQG-AREMUKBSSA-N 1 0 502.619 4.800 40 0 KJABRO CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641149 554361329 /nfs/dbraw/zinc/36/13/29/554361329.db2.gz CRDFGYUIBRZKLK-VWLOTQADSA-N 1 0 530.629 4.911 40 0 KJABRO C[NH2+][C@@H]1[C@H](C)O[C@H](O[C@H]2C/C=C(/C)C/C(C)=C\C=C\CC[C@@H](C)CNC(=O)/C=C\C=C/[C@H]2C)C[C@@H]1O ZINC000057681135 554364332 /nfs/dbraw/zinc/36/43/32/554364332.db2.gz FINGADBUNZWVLV-UXUUDQBNSA-N 1 0 500.724 4.979 40 0 in-vitro KJABRO C[NH2+][C@@H]1[C@H](C)O[C@H](O[C@H]2C/C=C(/C)C/C(C)=C/C=C\CC[C@@H](C)CNC(=O)/C=C\C=C/[C@H]2C)C[C@@H]1O ZINC000057681136 554364158 /nfs/dbraw/zinc/36/41/58/554364158.db2.gz FINGADBUNZWVLV-INABSIOVSA-N 1 0 500.724 4.979 40 0 in-vitro KJABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)c1 ZINC000059294375 554387716 /nfs/dbraw/zinc/38/77/16/554387716.db2.gz PBEYXZNTYPFSEQ-UHFFFAOYSA-N 1 0 514.837 4.820 40 0 KJABRO O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000059780899 554429722 /nfs/dbraw/zinc/42/97/22/554429722.db2.gz ZUIJUHAXSZCONR-XIFFEERXSA-N 1 0 617.750 4.542 40 0 KJABRO O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000059780903 554429607 /nfs/dbraw/zinc/42/96/07/554429607.db2.gz ZUIJUHAXSZCONR-MGBGTMOVSA-N 1 0 617.750 4.542 40 0 KJABRO CCOc1ccccc1C(=O)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(c3ccc(C)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000061954445 554505874 /nfs/dbraw/zinc/50/58/74/554505874.db2.gz QEBRGKUXJSEWSI-MWKYWARRSA-N 1 0 521.617 4.717 40 0 KJABRO CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@]2(c3ccc(C)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000061954447 554505718 /nfs/dbraw/zinc/50/57/18/554505718.db2.gz QEBRGKUXJSEWSI-ZUBGVVFXSA-N 1 0 521.617 4.717 40 0 KJABRO CCOc1ccccc1C(=O)[C@H]1[C@H]2CCC[N@@H+]2[C@]2(c3ccc(C)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000061954450 554505820 /nfs/dbraw/zinc/50/58/20/554505820.db2.gz QEBRGKUXJSEWSI-MXOGAJIBSA-N 1 0 521.617 4.717 40 0 KJABRO CCOc1ccccc1C(=O)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(c3cc(C)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000061954556 554505778 /nfs/dbraw/zinc/50/57/78/554505778.db2.gz SFJVDJKWVJXRMO-MWKYWARRSA-N 1 0 521.617 4.717 40 0 KJABRO CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@]2(c3cc(C)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000061954559 554505934 /nfs/dbraw/zinc/50/59/34/554505934.db2.gz SFJVDJKWVJXRMO-ZUBGVVFXSA-N 1 0 521.617 4.717 40 0 KJABRO CCOc1ccccc1C(=O)[C@H]1[C@H]2CCC[N@@H+]2[C@]2(c3cc(C)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000061954562 554505992 /nfs/dbraw/zinc/50/59/92/554505992.db2.gz SFJVDJKWVJXRMO-MXOGAJIBSA-N 1 0 521.617 4.717 40 0 KJABRO COc1ccc(-c2cc([C@H]3C[N@@H+]4CC[C@H]3C[C@@H]4CN(Cc3ccccn3)Cc3ccccn3)n(C)n2)cc1OC ZINC000067870607 1067163316 /nfs/dbraw/zinc/16/33/16/1067163316.db2.gz SGZZLGWYEHUBAD-LBNPDIFZSA-N 1 0 538.696 4.775 40 0 biogenic,in-vitro KJABRO O=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2CN1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000067870927 560050470 /nfs/dbraw/zinc/05/04/70/560050470.db2.gz BMSNXNJAGWGVTH-WRALFONMSA-N 1 0 582.589 4.622 40 0 biogenic,in-vitro KJABRO COc1cc(NC(=O)OC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nc(C)n2)cc(OC)c1 ZINC000067870937 560050689 /nfs/dbraw/zinc/05/06/89/560050689.db2.gz AWTXHQGPTPPOIL-WBWMCNGVSA-N 1 0 531.657 4.962 40 0 biogenic,in-vitro KJABRO COc1ccccc1NC(=O)N1CC[C@@H](CC(=O)OC(C)(C)C)[C@@H](CC[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000067870978 291875256 /nfs/dbraw/zinc/87/52/56/291875256.db2.gz UYZIXCFQJWZHHY-ZEQRLZLVSA-N 1 0 537.705 4.504 40 0 biogenic,in-vitro KJABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)N1CCC(Cc2ccccc2)CC1 ZINC000067878788 554534379 /nfs/dbraw/zinc/53/43/79/554534379.db2.gz KMLQIXRRJULTKS-KYJUHHDHSA-N 1 0 555.767 4.636 40 0 biogenic,in-vitro KJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCc3c[nH]cn3)C[C@@H](c3ccc(Cl)c(F)c3)N21 ZINC000067879247 554534491 /nfs/dbraw/zinc/53/44/91/554534491.db2.gz JDGPGJJSKIFRPI-JPTIVFSVSA-N 1 0 522.024 4.860 40 0 biogenic,in-vitro KJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH+]3CCOCC3)C[C@@H](c3ccc(C(F)(F)F)cc3)N21 ZINC000067879265 554534397 /nfs/dbraw/zinc/53/43/97/554534397.db2.gz POZAFLGXKAOMTI-IODBPXAYSA-N 1 0 513.560 4.863 40 0 biogenic,in-vitro KJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]Cc3cccnc3)C[C@@H](c3ccc(F)c(F)c3)N21 ZINC000067879304 291866915 /nfs/dbraw/zinc/86/69/15/291866915.db2.gz CVVQOYADIXAJHG-ABXDHCHGSA-N 1 0 502.565 4.975 40 0 biogenic,in-vitro KJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]Cc3cccnc3)C[C@@H](c3ccc(F)c(F)c3)N21 ZINC000067879305 554534640 /nfs/dbraw/zinc/53/46/40/554534640.db2.gz CVVQOYADIXAJHG-OQVMAISDSA-N 1 0 502.565 4.975 40 0 biogenic,in-vitro KJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCNC(C)=O)C[C@@H](c3ccc(-c4ccccc4)cc3)N21 ZINC000067879330 291866507 /nfs/dbraw/zinc/86/65/07/291866507.db2.gz YHHKLRXFETVNJV-GFABANNXSA-N 1 0 536.676 4.905 40 0 biogenic,in-vitro KJABRO CC(=O)N1CCC([NH2+][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NCCc2c[nH]c3ccccc23)CC1 ZINC000067889643 291857667 /nfs/dbraw/zinc/85/76/67/291857667.db2.gz AWOFGENHZLKFEO-KOUWNTBJSA-N 1 0 536.761 4.543 40 0 biogenic,in-vitro KJABRO CC1=C[C@@H](C[NH+]2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 ZINC000067890463 291860215 /nfs/dbraw/zinc/86/02/15/291860215.db2.gz XJJMPPBULJXHLH-KLJDGLGGSA-N 1 0 515.706 4.812 40 0 biogenic,in-vitro KJABRO CC1=C[C@@H](C[NH+]2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(COc2ccc(F)cc2)o1 ZINC000067890467 291860255 /nfs/dbraw/zinc/86/02/55/291860255.db2.gz RUMMTFBHTDXVSF-FXSPECFOSA-N 1 0 520.653 4.797 40 0 biogenic,in-vitro KJABRO CSCC[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000070665973 553597517 /nfs/dbraw/zinc/59/75/17/553597517.db2.gz XLOFIBURHKEVSM-AYQJTBPPSA-N 1 0 587.786 4.681 40 0 KJABRO CSCC[C@@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000070665974 553597377 /nfs/dbraw/zinc/59/73/77/553597377.db2.gz XLOFIBURHKEVSM-OLUZHXLYSA-N 1 0 587.786 4.681 40 0 KJABRO CSCC[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000070665975 553597506 /nfs/dbraw/zinc/59/75/06/553597506.db2.gz XLOFIBURHKEVSM-MJSOWUPRSA-N 1 0 587.786 4.681 40 0 KJABRO CSCC[C@@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000070665976 553597367 /nfs/dbraw/zinc/59/73/67/553597367.db2.gz XLOFIBURHKEVSM-JFHPUIQFSA-N 1 0 587.786 4.681 40 0 KJABRO CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@H]4[C@@H]5C[N@@H+]6C[C@H](C)CC[C@H]6[C@H](C)[C@H]5CC[C@@]4(O)[C@H]3C[C@H](OC(C)=O)[C@H]2C1 ZINC000070708006 553631744 /nfs/dbraw/zinc/63/17/44/553631744.db2.gz HXCNNBUQYOTILV-RYTISLCNSA-N 1 0 515.735 4.820 40 0 biogenic KJABRO CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@H]4[C@H]5C[N@@H+]6C[C@H](C)CC[C@H]6[C@H](C)[C@H]5CC[C@@]4(O)[C@H]3C[C@H](OC(C)=O)[C@H]2C1 ZINC000070708008 553631755 /nfs/dbraw/zinc/63/17/55/553631755.db2.gz HXCNNBUQYOTILV-ZFHVRBSISA-N 1 0 515.735 4.820 40 0 biogenic KJABRO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C ZINC000072130497 553642014 /nfs/dbraw/zinc/64/20/14/553642014.db2.gz IAYMVYNHFPZOOB-PZNJWVMQSA-N 1 0 533.779 4.828 40 0 in-vitro KJABRO CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc1-2 ZINC000072176004 553645699 /nfs/dbraw/zinc/64/56/99/553645699.db2.gz WGZYFFJOGZFXBF-UHFFFAOYSA-N 1 0 622.774 4.929 40 0 KJABRO CC[C@@H](C)n1cc(C)c2c1cc(-c1ccc(N3CC[NH2+]CC3)nc1)cc2C(=O)NCc1c(C)cc(C)[nH]c1=O ZINC000072318145 553647379 /nfs/dbraw/zinc/64/73/79/553647379.db2.gz FKSFKBQGSFSOSM-JOCHJYFZSA-N 1 0 526.685 4.627 40 0 KJABRO COc1cc(CNc2nc([C@H]3C[N@H+](Cc4ccccc4)C[C@H]3c3ccc(C)o3)cc(=O)[nH]2)cc(OC)c1 ZINC000072341242 553650930 /nfs/dbraw/zinc/65/09/30/553650930.db2.gz PIFBDPQEPOMQIM-LOSJGSFVSA-N 1 0 500.599 4.684 40 0 KJABRO COc1cc(CNc2nc([C@H]3C[N@H+](Cc4ccccc4)C[C@@H]3c3ccc(C)o3)cc(=O)[nH]2)cc(OC)c1 ZINC000072341243 553650958 /nfs/dbraw/zinc/65/09/58/553650958.db2.gz PIFBDPQEPOMQIM-DQEYMECFSA-N 1 0 500.599 4.684 40 0 KJABRO CCc1cc2nc3c(c(CC)c2cc1OC(=O)N1CCC([NH+]2CCCCC2)CC1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC ZINC000077292361 553659648 /nfs/dbraw/zinc/65/96/48/553659648.db2.gz IEKWXGPJFJGZSM-DHUJRADRSA-N 1 0 614.743 4.654 40 0 in-vitro KJABRO [O-][n+]1ccc(N2CCN(CCC[NH+]3CCN(c4ccnc5cc(Cl)ccc54)CC3)CC2)c2ccc(Cl)cc21 ZINC000077312500 553663650 /nfs/dbraw/zinc/66/36/50/553663650.db2.gz SPGYMJCKLXKEMW-UHFFFAOYSA-N 1 0 551.522 4.663 40 0 in-vitro KJABRO CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)C[NH+](C)C)Cc2ccc(-c3cn4cccc([C@@H](C)O)c4n3)cc2)cc1Cl ZINC000088365304 553693368 /nfs/dbraw/zinc/69/33/68/553693368.db2.gz WHMXDBPHBVLYRC-BWKNWUBXSA-N 1 0 592.140 4.514 40 0 KJABRO COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[N@@H+](C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@H]1C ZINC000090515146 562753665 /nfs/dbraw/zinc/75/36/65/562753665.db2.gz CNPVJJQCETWNEU-DVECYGJZSA-N 1 0 533.639 4.501 40 0 KJABRO CC(C)(C)OCOC(=O)C[C@@H]1C[NH2+]C[C@H](CC(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)N1 ZINC000090636398 553695118 /nfs/dbraw/zinc/69/51/18/553695118.db2.gz RTKJSCVLWQWGLA-IZLXSDGUSA-N 1 0 530.665 4.548 40 0 KJABRO CC(C)(C)OCOC(=O)C[C@H]1C[NH2+]C[C@H](CC(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)N1 ZINC000090636399 553695308 /nfs/dbraw/zinc/69/53/08/553695308.db2.gz RTKJSCVLWQWGLA-NSOVKSMOSA-N 1 0 530.665 4.548 40 0 KJABRO CC(C)(C)OCOC(=O)C[C@@H]1C[NH2+]C[C@@H](CC(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)N1 ZINC000090636400 553695283 /nfs/dbraw/zinc/69/52/83/553695283.db2.gz RTKJSCVLWQWGLA-VSGBNLITSA-N 1 0 530.665 4.548 40 0 KJABRO CC(C)(C)OCOC(=O)C[C@H]1C[NH2+]C[C@@H](CC(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)N1 ZINC000090636401 553695292 /nfs/dbraw/zinc/69/52/92/553695292.db2.gz RTKJSCVLWQWGLA-WUFINQPMSA-N 1 0 530.665 4.548 40 0 KJABRO COC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[N@@H+](C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@H]1C ZINC000095598674 562777458 /nfs/dbraw/zinc/77/74/58/562777458.db2.gz CNPVJJQCETWNEU-NTKDMRAZSA-N 1 0 533.639 4.501 40 0 KJABRO C[NH2+]C1CCN(c2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1 ZINC000095644188 553706637 /nfs/dbraw/zinc/70/66/37/553706637.db2.gz JEBLJQQILISSPF-UHFFFAOYSA-N 1 0 521.419 4.805 40 0 KJABRO COc1ccc2nc3n(c2c1)[C@@H](C[NH+](Cc1ccc(NC(C)=O)cc1)Cc1ccc(NC(C)=O)cc1)COC3 ZINC000096112418 553724289 /nfs/dbraw/zinc/72/42/89/553724289.db2.gz IOSNPNVQDSTVCJ-SANMLTNESA-N 1 0 527.625 4.735 40 0 biogenic,in-vitro KJABRO COc1cc(CNCC[NH2+]Cc2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)ccc1OCC(=O)Nc1ccccc1 ZINC000097966061 553906787 /nfs/dbraw/zinc/90/67/87/553906787.db2.gz DPZARBQNAGUGMZ-UHFFFAOYSA-N 1 0 598.700 4.618 40 0 KJABRO CCCCCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000098005919 554059659 /nfs/dbraw/zinc/05/96/59/554059659.db2.gz BNNMNVQRFLHYDE-MUUNZHRXSA-N 1 0 593.794 4.564 40 0 KJABRO CCCCCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000098005920 554059649 /nfs/dbraw/zinc/05/96/49/554059649.db2.gz BNNMNVQRFLHYDE-NDEPHWFRSA-N 1 0 593.794 4.564 40 0 KJABRO O=C1[C@H]2[C@@H](Cc3ccccc3)[NH2+][C@@]3(c4ccccc4N(Cc4ccc(F)cc4)C3=O)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000098006387 554062116 /nfs/dbraw/zinc/06/21/16/554062116.db2.gz QNNLWPJUJVOMJH-ISCTWHGQSA-N 1 0 545.614 4.584 40 0 KJABRO O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@]1([NH2+][C@H]2Cc2ccccc2)c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000098006388 554062055 /nfs/dbraw/zinc/06/20/55/554062055.db2.gz QNNLWPJUJVOMJH-WXJAXAPPSA-N 1 0 545.614 4.584 40 0 KJABRO O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@H]1CCC[N@@H+]1[C@@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000098009068 554069176 /nfs/dbraw/zinc/06/91/76/554069176.db2.gz XPHWSLMTNITVDN-ANARSLNQSA-N 1 0 531.534 4.731 40 0 KJABRO O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@H]1CCC[N@@H+]1[C@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000098009069 554069116 /nfs/dbraw/zinc/06/91/16/554069116.db2.gz XPHWSLMTNITVDN-GBXYDCMPSA-N 1 0 531.534 4.731 40 0 KJABRO CN(C(=O)CN1c2cc(Cl)c(Cl)cc2OCC1=O)[C@@H](C[NH+]1CCCC1)c1ccc(-c2cccc(C(N)=O)c2)cc1 ZINC000098052706 554176381 /nfs/dbraw/zinc/17/63/81/554176381.db2.gz QDUMEBKFKOODFN-SANMLTNESA-N 1 0 581.500 4.780 40 0 in-vitro KJABRO O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCCC1 ZINC000100073172 554202901 /nfs/dbraw/zinc/20/29/01/554202901.db2.gz RMTYYXCRVYROAI-UHFFFAOYSA-N 1 0 532.028 4.936 40 0 KJABRO CC1CC[NH+](CCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)CC1 ZINC000100073436 554202916 /nfs/dbraw/zinc/20/29/16/554202916.db2.gz MVCGWAWZRVBIKD-UHFFFAOYSA-N 1 0 532.028 4.792 40 0 KJABRO O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCCC1 ZINC000100076609 554204475 /nfs/dbraw/zinc/20/44/75/554204475.db2.gz YYCHVPIHXQRWPH-UHFFFAOYSA-N 1 0 532.028 4.936 40 0 KJABRO CS(=O)(=O)N(Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1cccc(Cl)c1Cl ZINC000100090587 554210754 /nfs/dbraw/zinc/21/07/54/554210754.db2.gz CWAYQCYHZXTYNX-UHFFFAOYSA-N 1 0 532.493 4.918 40 0 KJABRO CSCC[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000100150930 554231587 /nfs/dbraw/zinc/23/15/87/554231587.db2.gz DZHLJYMOQCOYLT-OAWVOVMNSA-N 1 0 532.065 4.613 40 0 KJABRO CCCCCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000100153404 554232303 /nfs/dbraw/zinc/23/23/03/554232303.db2.gz HMYPZNPDPKHDRV-SSEXGKCCSA-N 1 0 637.847 4.963 40 0 KJABRO CCCCCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000100153411 554232313 /nfs/dbraw/zinc/23/23/13/554232313.db2.gz HMYPZNPDPKHDRV-PMERELPUSA-N 1 0 637.847 4.963 40 0 KJABRO CCCCCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(C3CCCCC3)C(=S)N2CCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000100153432 554232293 /nfs/dbraw/zinc/23/22/93/554232293.db2.gz AMPCBYUPQOKHEU-MUUNZHRXSA-N 1 0 599.842 4.692 40 0 KJABRO CCCCCCOc1ccc(NC(=O)C[C@H]2C(=O)N(C3CCCCC3)C(=S)N2CCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000100153439 554232222 /nfs/dbraw/zinc/23/22/22/554232222.db2.gz AMPCBYUPQOKHEU-NDEPHWFRSA-N 1 0 599.842 4.692 40 0 KJABRO C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000100164771 554236192 /nfs/dbraw/zinc/23/61/92/554236192.db2.gz SIZOWOMSYOWCDN-SPBCFDDISA-N 1 0 505.549 4.519 40 0 KJABRO O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@H](Cc1ccccc1)[NH2+][C@@]21c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000100164852 554236256 /nfs/dbraw/zinc/23/62/56/554236256.db2.gz QNNLWPJUJVOMJH-BOKUVRCSSA-N 1 0 545.614 4.584 40 0 KJABRO C[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000100182341 554242015 /nfs/dbraw/zinc/24/20/15/554242015.db2.gz BSLNTCMTDKFTLK-JDVQPHTBSA-N 1 0 506.389 4.533 40 0 KJABRO CC[C@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 ZINC000100182348 554242084 /nfs/dbraw/zinc/24/20/84/554242084.db2.gz SBGUJUZVKRHORC-OAWVOVMNSA-N 1 0 550.442 4.932 40 0 KJABRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)cc1 ZINC000100191314 554244812 /nfs/dbraw/zinc/24/48/12/554244812.db2.gz RZQPOQBXCOFRGD-RCCKNPSSSA-N 1 0 560.470 4.623 40 0 KJABRO Cc1ccc(-c2nnn(CC(=O)N([C@H](C(=O)NC3CCCC3)c3cccs3)C3CC[NH+](Cc4ccccc4)CC3)n2)o1 ZINC000100276735 554273906 /nfs/dbraw/zinc/27/39/06/554273906.db2.gz VFBZTBHVRPBYKS-LJAQVGFWSA-N 1 0 587.750 4.596 40 0 KJABRO Cc1ccc(-c2nnn(CC(=O)N([C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)C3CC[NH+](Cc4ccccc4)CC3)n2)o1 ZINC000100288894 554281818 /nfs/dbraw/zinc/28/18/18/554281818.db2.gz VNGWSKOSFQLCIY-HKBQPEDESA-N 1 0 599.711 4.674 40 0 KJABRO Cc1ccc(-c2nnn(CC(=O)N([C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)C3CC[NH+](Cc4ccccc4)CC3)n2)o1 ZINC000100288896 554281758 /nfs/dbraw/zinc/28/17/58/554281758.db2.gz VNGWSKOSFQLCIY-WJOKGBTCSA-N 1 0 599.711 4.674 40 0 KJABRO Cc1ccc(-c2nnn(CC(=O)N([C@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)C3CC[NH+](Cc4ccccc4)CC3)n2)o1 ZINC000100290229 554283475 /nfs/dbraw/zinc/28/34/75/554283475.db2.gz BWIADHFGQTUBOS-XIFFEERXSA-N 1 0 621.717 4.932 40 0 KJABRO Cc1ccc(-c2nnn(CC(=O)N([C@@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)C3CC[NH+](Cc4ccccc4)CC3)n2)o1 ZINC000100290231 554283449 /nfs/dbraw/zinc/28/34/49/554283449.db2.gz BWIADHFGQTUBOS-MGBGTMOVSA-N 1 0 621.717 4.932 40 0 KJABRO O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000100366566 554352932 /nfs/dbraw/zinc/35/29/32/554352932.db2.gz ZAHGKGSTBIQZKR-UHFFFAOYSA-N 1 0 539.499 4.663 40 0 KJABRO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000100370876 554356473 /nfs/dbraw/zinc/35/64/73/554356473.db2.gz PICOCUIAFGKIMH-SANMLTNESA-N 1 0 546.672 4.875 40 0 KJABRO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000100370879 554356371 /nfs/dbraw/zinc/35/63/71/554356371.db2.gz PICOCUIAFGKIMH-AREMUKBSSA-N 1 0 546.672 4.875 40 0 KJABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000100375319 554359626 /nfs/dbraw/zinc/35/96/26/554359626.db2.gz MWPAIHAWGQIBMD-MHZLTWQESA-N 1 0 552.635 4.844 40 0 KJABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000100375324 554359535 /nfs/dbraw/zinc/35/95/35/554359535.db2.gz MWPAIHAWGQIBMD-HHHXNRCGSA-N 1 0 552.635 4.844 40 0 KJABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000100388134 554365503 /nfs/dbraw/zinc/36/55/03/554365503.db2.gz XPTKRQDAQBDANL-NDEPHWFRSA-N 1 0 576.698 4.848 40 0 KJABRO COc1ccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)[C@H](c2nnnn2Cc2ccccc2)C(C)C)cc1OC ZINC000100388140 554365470 /nfs/dbraw/zinc/36/54/70/554365470.db2.gz YARDWRPQORKMRK-HKBQPEDESA-N 1 0 596.688 4.751 40 0 KJABRO COc1ccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)[C@@H](c2nnnn2Cc2ccccc2)C(C)C)cc1OC ZINC000100388145 554365508 /nfs/dbraw/zinc/36/55/08/554365508.db2.gz YARDWRPQORKMRK-WJOKGBTCSA-N 1 0 596.688 4.751 40 0 KJABRO COc1ccc2[nH]c([C@H]3CCc4cc(OC)c(OC)cc43)c(CC[NH2+][C@@H]3CC(=O)N(c4ccccc4)C3=O)c2c1 ZINC000100430957 554391189 /nfs/dbraw/zinc/39/11/89/554391189.db2.gz LMNGLYHDJARMIM-WXVAWEFUSA-N 1 0 539.632 4.736 40 0 KJABRO COc1ccc2[nH]c([C@@H]3CCc4cc(OC)c(OC)cc43)c(CC[NH2+][C@H]3CC(=O)N(c4ccccc4)C3=O)c2c1 ZINC000100430961 554391209 /nfs/dbraw/zinc/39/12/09/554391209.db2.gz LMNGLYHDJARMIM-AMGIVPHBSA-N 1 0 539.632 4.736 40 0 KJABRO COc1ccc2[nH]c([C@H]3CCc4cc(OC)c(OC)cc43)c(CC[NH2+][C@H]3CC(=O)N(c4ccccc4)C3=O)c2c1 ZINC000100430966 554391152 /nfs/dbraw/zinc/39/11/52/554391152.db2.gz LMNGLYHDJARMIM-CUNXSJBXSA-N 1 0 539.632 4.736 40 0 KJABRO COc1ccc(CC[NH2+]Cc2cc3c(-c4ccc(OC)c(OC)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1OC ZINC000100468076 554398181 /nfs/dbraw/zinc/39/81/81/554398181.db2.gz CQSXMGANROLTDC-UHFFFAOYSA-N 1 0 540.620 4.748 40 0 KJABRO COc1ccc(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3CC[N@H+]2[C@@H]3CC[C@H]2C[C@@H](OC(=O)c2ccc(OC)c(OC)c2)C3)cc1OC ZINC000100763572 554469159 /nfs/dbraw/zinc/46/91/59/554469159.db2.gz KOCZJZLYLZKBJT-PLGSKLNOSA-N 1 0 608.732 4.726 40 0 biogenic KJABRO S=C(NCCCN1CC[NH+](CCCNC(=S)Nc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1 ZINC000100981503 554547711 /nfs/dbraw/zinc/54/77/11/554547711.db2.gz HZDWAPCJNJJTPU-UHFFFAOYSA-N 1 0 539.602 4.664 40 0 KJABRO O=C(NCCCN1CC[NH+](CCCNC(=O)c2cc(Cl)cc(Cl)c2)CC1)c1cc(Cl)cc(Cl)c1 ZINC000100981538 554547761 /nfs/dbraw/zinc/54/77/61/554547761.db2.gz UJDTWLZUSINYHK-UHFFFAOYSA-N 1 0 546.326 4.858 40 0 KJABRO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)cc1 ZINC000101001426 554552479 /nfs/dbraw/zinc/55/24/79/554552479.db2.gz HIWHXHSESLOOGQ-XLNRJJMWSA-N 1 0 530.046 4.904 40 0 KJABRO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(Cl)cc3)CC2)c1 ZINC000101051742 554568687 /nfs/dbraw/zinc/56/86/87/554568687.db2.gz OTTTUPVSSLKOPJ-UHFFFAOYSA-N 1 0 612.178 4.624 40 0 KJABRO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCC[N@H+](Cc1ccco1)C1CCCC1 ZINC000101051746 554568623 /nfs/dbraw/zinc/56/86/23/554568623.db2.gz VMKPBWOBSIFKLP-UHFFFAOYSA-N 1 0 573.097 4.833 40 0 KJABRO Cc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(OC[C@@H](O)C[NH+]4CCN(c5ccc(C)c(Cl)c5)CC4)cc3)CC2)cc1Cl ZINC000101209918 554678554 /nfs/dbraw/zinc/67/85/54/554678554.db2.gz SLLWWMSLIZILTB-KYJUHHDHSA-N 1 0 643.656 4.734 40 0 KJABRO O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCN(C/C=C\c2ccccc2)CC1 ZINC000101210214 554678972 /nfs/dbraw/zinc/67/89/72/554678972.db2.gz FBHQTRXWYFBQNO-DAXSKMNVSA-N 1 0 532.232 4.789 40 0 KJABRO Cn1c2nc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(Cc3c(Cl)cccc3Cl)c2c(=O)n(C)c1=O ZINC000101461962 554778944 /nfs/dbraw/zinc/77/89/44/554778944.db2.gz BKVQHJNFMKXMNX-UHFFFAOYSA-N 1 0 603.554 4.696 40 0 KJABRO Cn1c2nc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(CCCSc3nc4ccccc4o3)c2c(=O)[nH]c1=O ZINC000101462640 554779394 /nfs/dbraw/zinc/77/93/94/554779394.db2.gz BHQYODILOVHVJN-UHFFFAOYSA-N 1 0 607.740 4.659 40 0 KJABRO CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000102407446 554922024 /nfs/dbraw/zinc/92/20/24/554922024.db2.gz BTARBYGTKJGGRC-MUUNZHRXSA-N 1 0 525.649 4.683 40 0 KJABRO CCOc1c(Br)cc(Br)cc1C[NH2+]CCCSc1nnnn1-c1ccccc1 ZINC000102558470 554965854 /nfs/dbraw/zinc/96/58/54/554965854.db2.gz SLTPBBGHJGAWRG-UHFFFAOYSA-N 1 0 527.286 4.858 40 0 KJABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000102559422 554966853 /nfs/dbraw/zinc/96/68/53/554966853.db2.gz SSAWBNQSMLJXLO-UHFFFAOYSA-N 1 0 526.460 4.894 40 0 KJABRO Cc1cc(I)c2c(c1)C(=O)C(CN1CCC[C@@H](C)C1)(C[N@@H+]1CCC[C@H](C)C1)CO2 ZINC000102667610 555001881 /nfs/dbraw/zinc/00/18/81/555001881.db2.gz BNTHIZBZHTVGFG-QLCVBSLISA-N 1 0 510.460 4.625 40 0 KJABRO O=C(NC1CCCC1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc12 ZINC000102742667 555032326 /nfs/dbraw/zinc/03/23/26/555032326.db2.gz YENSNQJCQFHUSA-UHFFFAOYSA-N 1 0 625.220 4.840 40 0 KJABRO CCOc1ccccc1C(=O)[C@H]1[C@@H]2CCC[N@@H+]2[C@@]2(c3ccc(C)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000102769472 555056889 /nfs/dbraw/zinc/05/68/89/555056889.db2.gz QEBRGKUXJSEWSI-CKKSYRDUSA-N 1 0 521.617 4.717 40 0 KJABRO CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@@]2(c3ccc(C)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000102769475 555057006 /nfs/dbraw/zinc/05/70/06/555057006.db2.gz QEBRGKUXJSEWSI-HCTNYXOCSA-N 1 0 521.617 4.717 40 0 KJABRO CCOc1ccccc1C(=O)[C@H]1[C@H]2CCC[N@@H+]2[C@@]2(c3ccc(C)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000102769477 555056932 /nfs/dbraw/zinc/05/69/32/555056932.db2.gz QEBRGKUXJSEWSI-OCMZCUFDSA-N 1 0 521.617 4.717 40 0 KJABRO CCOc1ccccc1C(=O)[C@H]1[C@@H]2CCC[N@@H+]2[C@@]2(c3cc(C)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000102770110 555057521 /nfs/dbraw/zinc/05/75/21/555057521.db2.gz SFJVDJKWVJXRMO-CKKSYRDUSA-N 1 0 521.617 4.717 40 0 KJABRO CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@@]2(c3cc(C)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000102770114 555057465 /nfs/dbraw/zinc/05/74/65/555057465.db2.gz SFJVDJKWVJXRMO-HCTNYXOCSA-N 1 0 521.617 4.717 40 0 KJABRO CCOc1ccccc1C(=O)[C@H]1[C@H]2CCC[N@@H+]2[C@@]2(c3cc(C)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000102770115 555057677 /nfs/dbraw/zinc/05/76/77/555057677.db2.gz SFJVDJKWVJXRMO-OCMZCUFDSA-N 1 0 521.617 4.717 40 0 KJABRO CC[NH+](CC)CCn1c(NC(=O)c2nc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)nc2ccccc21 ZINC000103425479 555405987 /nfs/dbraw/zinc/40/59/87/555405987.db2.gz VPPCCXDGTORCLU-UHFFFAOYSA-N 1 0 528.564 4.815 40 0 KJABRO COc1ccc(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000103533196 555433262 /nfs/dbraw/zinc/43/32/62/555433262.db2.gz JVKNTDSYNORIEP-JHPWSJGBSA-N 1 0 558.034 4.680 40 0 KJABRO COc1ccc(C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@]23C(=O)Nc2ccccc23)c(OC)c1 ZINC000103533203 555433254 /nfs/dbraw/zinc/43/32/54/555433254.db2.gz JVKNTDSYNORIEP-SDDLEPOWSA-N 1 0 558.034 4.680 40 0 KJABRO CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@H]4[C@@H]5C[N@@H+]6C[C@H](C)CC[C@H]6[C@H](C)[C@H]5CC[C@@]4(O)[C@H]3C[C@H](OC(C)=O)[C@H]2C1 ZINC000103542844 555439450 /nfs/dbraw/zinc/43/94/50/555439450.db2.gz HXCNNBUQYOTILV-SZFCUFBUSA-N 1 0 515.735 4.820 40 0 KJABRO CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@H]4[C@H]5C[N@@H+]6C[C@H](C)CC[C@H]6[C@H](C)[C@H]5CC[C@@]4(O)[C@H]3C[C@H](OC(C)=O)[C@H]2C1 ZINC000103542852 555439378 /nfs/dbraw/zinc/43/93/78/555439378.db2.gz HXCNNBUQYOTILV-IHHYUGPXSA-N 1 0 515.735 4.820 40 0 KJABRO CC(C)Oc1ccc(C(=O)N[C@@H](CNC(=O)C[NH+](C)C)Cc2ccc(-c3cn4cccc([C@@H](C)O)c4n3)cc2)cc1Cl ZINC000103624974 555457221 /nfs/dbraw/zinc/45/72/21/555457221.db2.gz WHMXDBPHBVLYRC-PXDATVDWSA-N 1 0 592.140 4.514 40 0 KJABRO CC(C)Oc1ccc(C(=O)N[C@@H](CNC(=O)C[NH+](C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl ZINC000103624979 555457363 /nfs/dbraw/zinc/45/73/63/555457363.db2.gz WHMXDBPHBVLYRC-SQJMNOBHSA-N 1 0 592.140 4.514 40 0 KJABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cc(Br)cc(Br)c2OC)c1 ZINC000104485951 1067214032 /nfs/dbraw/zinc/21/40/32/1067214032.db2.gz IOYBPHPCVTVIED-UHFFFAOYSA-N 1 0 569.294 4.791 40 0 KJABRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccccc1I ZINC000104908022 571387168 /nfs/dbraw/zinc/38/71/68/571387168.db2.gz FHQUZJWRZXYYMF-UHFFFAOYSA-N 1 0 556.473 4.740 40 0 KJABRO C[NH+](C)CCCNC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC(C)(C)C)[C@@](C)(O)C1 ZINC000105106642 571391625 /nfs/dbraw/zinc/39/16/25/571391625.db2.gz HYLLWXCSKVAJES-ZKOMGTKCSA-N 1 0 523.114 4.673 40 0 KJABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 ZINC000105222117 571392208 /nfs/dbraw/zinc/39/22/08/571392208.db2.gz HCWZUESHXSYLOQ-UHFFFAOYSA-N 1 0 547.464 4.919 40 0 KJABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000105251463 571392382 /nfs/dbraw/zinc/39/23/82/571392382.db2.gz HFADONCABUHTCL-UHFFFAOYSA-N 1 0 539.879 4.670 40 0 KJABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000105251478 571392354 /nfs/dbraw/zinc/39/23/54/571392354.db2.gz RPBRSPSBADCTCW-UHFFFAOYSA-N 1 0 539.879 4.670 40 0 KJABRO COc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000105251487 571392303 /nfs/dbraw/zinc/39/23/03/571392303.db2.gz ULOPTKPHCRCHIN-UHFFFAOYSA-N 1 0 533.279 4.749 40 0 KJABRO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000105252036 571392431 /nfs/dbraw/zinc/39/24/31/571392431.db2.gz GNPRCDGJJWWGHX-UHFFFAOYSA-N 1 0 537.451 4.546 40 0 KJABRO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCc1ccccc1F ZINC000105252068 571392433 /nfs/dbraw/zinc/39/24/33/571392433.db2.gz JTRVFBWTLKDIHM-UHFFFAOYSA-N 1 0 537.451 4.546 40 0 KJABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c1 ZINC000105302612 571392704 /nfs/dbraw/zinc/39/27/04/571392704.db2.gz GSFUWGUQIQQRNG-UHFFFAOYSA-N 1 0 547.464 4.919 40 0 KJABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 ZINC000105302872 571392683 /nfs/dbraw/zinc/39/26/83/571392683.db2.gz NRBINAXLFFCHIZ-UHFFFAOYSA-N 1 0 547.464 4.919 40 0 KJABRO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(I)cc1 ZINC000105318392 571400772 /nfs/dbraw/zinc/40/07/72/571400772.db2.gz UHWMZIHJDYUNIN-UHFFFAOYSA-N 1 0 556.473 4.740 40 0 KJABRO COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1Br ZINC000105318396 571400768 /nfs/dbraw/zinc/40/07/68/571400768.db2.gz WZWVFCJWQLFVPJ-UHFFFAOYSA-N 1 0 539.499 4.907 40 0 KJABRO 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571403407 /nfs/dbraw/zinc/40/34/07/571403407.db2.gz MTLYCLXGWZUELO-UHFFFAOYSA-N 1 0 526.888 4.876 40 0 KJABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 ZINC000105355699 571404265 /nfs/dbraw/zinc/40/42/65/571404265.db2.gz CNVWKTVRKBJPQM-UHFFFAOYSA-N 1 0 547.464 4.919 40 0 KJABRO COc1ccc(OC)c(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000106006779 571410178 /nfs/dbraw/zinc/41/01/78/571410178.db2.gz AETWYGKQVNUYHT-UHFFFAOYSA-N 1 0 585.726 4.833 40 0 KJABRO CC(C)CC[N@@H+]1Cc2ccccc2OCCC[C@H]2CN(CC[C@H]2CC(=O)N(C)CCc2ccccn2)C(=O)C1 ZINC000107429147 571420187 /nfs/dbraw/zinc/42/01/87/571420187.db2.gz UQOVKBUVEUQIRF-SVBPBHIXSA-N 1 0 534.745 4.658 40 0 KJABRO CCc1c2c(cc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000108473632 571425825 /nfs/dbraw/zinc/42/58/25/571425825.db2.gz DGPKJMCRSJWVBF-UMSFTDKQSA-N 1 0 585.701 4.696 40 0 KJABRO COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C(=O)N1CCC(C)CC1 ZINC000112256179 571437408 /nfs/dbraw/zinc/43/74/08/571437408.db2.gz OHTQMEHWQLCWNU-UHFFFAOYSA-N 1 0 547.721 4.663 40 0 KJABRO CC1CC[NH+](CCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000113630294 571441819 /nfs/dbraw/zinc/44/18/19/571441819.db2.gz YNHWNZNKWLTFAE-UHFFFAOYSA-N 1 0 532.028 4.792 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000113633576 571441935 /nfs/dbraw/zinc/44/19/35/571441935.db2.gz DZDMZGVOJNNHBG-UHFFFAOYSA-N 1 0 532.028 4.855 40 0 KJABRO C[NH+](C)CC(C)(C)COc1ccc2[nH]c(-c3cc(NC(=O)c4cnn(Cc5ccccc5)c4)c[nH]c3=O)cc2c1 ZINC000114904067 1067214898 /nfs/dbraw/zinc/21/48/98/1067214898.db2.gz REQMZUHAMVOEON-UHFFFAOYSA-N 1 0 538.652 4.987 40 0 in-vitro KJABRO O=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000139721999 571453731 /nfs/dbraw/zinc/45/37/31/571453731.db2.gz HILDQXWWUGIERO-PMERELPUSA-N 1 0 545.749 4.595 40 0 KJABRO O=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000139722165 571453714 /nfs/dbraw/zinc/45/37/14/571453714.db2.gz HILDQXWWUGIERO-SSEXGKCCSA-N 1 0 545.749 4.595 40 0 KJABRO O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000139848337 571453989 /nfs/dbraw/zinc/45/39/89/571453989.db2.gz BPPVRALDABIGMX-UHFFFAOYSA-N 1 0 542.499 4.557 40 0 KJABRO O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000139848492 571453921 /nfs/dbraw/zinc/45/39/21/571453921.db2.gz BADOXGXDIZWXJG-UHFFFAOYSA-N 1 0 542.499 4.557 40 0 KJABRO O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000139848749 571453966 /nfs/dbraw/zinc/45/39/66/571453966.db2.gz BGOZRFUVQCTOII-UHFFFAOYSA-N 1 0 531.600 4.813 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2cccc(Br)c2)cc1 ZINC000139850480 571453936 /nfs/dbraw/zinc/45/39/36/571453936.db2.gz AXZVPTUEUPHAGS-UHFFFAOYSA-N 1 0 556.526 4.865 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c2ccc(Br)cc2)cc1 ZINC000139850629 571453946 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/nfs/dbraw/zinc/45/43/44/571454344.db2.gz KEPIIIOYWNWUDC-QHCPKHFHSA-N 1 0 538.541 4.838 40 0 KJABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 ZINC000139885356 571454248 /nfs/dbraw/zinc/45/42/48/571454248.db2.gz IHKLBBKWTCLVCM-QFIPXVFZSA-N 1 0 538.541 4.838 40 0 KJABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 ZINC000139885495 571454347 /nfs/dbraw/zinc/45/43/47/571454347.db2.gz IHKLBBKWTCLVCM-JOCHJYFZSA-N 1 0 538.541 4.838 40 0 KJABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 ZINC000139885834 571454299 /nfs/dbraw/zinc/45/42/99/571454299.db2.gz LMDACATZGOVWJE-HHHXNRCGSA-N 1 0 540.085 4.599 40 0 KJABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 ZINC000139885983 571454328 /nfs/dbraw/zinc/45/43/28/571454328.db2.gz LMDACATZGOVWJE-MHZLTWQESA-N 1 0 540.085 4.599 40 0 KJABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 ZINC000139889387 571454323 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DTPOVRUPWUDFDW-NVGSILRDSA-N 1 0 768.864 4.502 40 0 KJABRO C[C@@H](O)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCC[NH3+])N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150400221 571477926 /nfs/dbraw/zinc/47/79/26/571477926.db2.gz DTPOVRUPWUDFDW-ZBCURRMTSA-N 1 0 768.864 4.502 40 0 KJABRO CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CC[NH+](CC)CC4)ccc32)c1F ZINC000203428187 1067214693 /nfs/dbraw/zinc/21/46/93/1067214693.db2.gz AEJACXAFHXBVHF-UHFFFAOYSA-N 1 0 569.682 4.833 40 0 in-vitro KJABRO Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1 ZINC000205627135 571569513 /nfs/dbraw/zinc/56/95/13/571569513.db2.gz QRYJNIOLTDXAHL-UHFFFAOYSA-N 1 0 508.666 4.735 40 0 KJABRO O=C(N/C(=C/c1c[nH]c2ccccc12)C(=O)N1CC[NH+]([C@@H]2CCc3ccccc3C2)CC1)c1ccccc1 ZINC000211527782 571576875 /nfs/dbraw/zinc/57/68/75/571576875.db2.gz NSWFRSBMSPLKDU-UITIFXSVSA-N 1 0 504.634 4.641 40 0 KJABRO O=C(N/C(=C/c1c[nH]c2ccccc12)C(=O)N1CC[NH+]([C@H]2CCc3ccccc3C2)CC1)c1ccccc1 ZINC000211527864 571576883 /nfs/dbraw/zinc/57/68/83/571576883.db2.gz NSWFRSBMSPLKDU-USSKXLBJSA-N 1 0 504.634 4.641 40 0 KJABRO CCOc1ccccc1N(CC(=O)NCc1ccc(-n2ccnc2C)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000216256064 571593842 /nfs/dbraw/zinc/59/38/42/571593842.db2.gz DYFYAMJTXIRUSZ-UHFFFAOYSA-N 1 0 550.706 4.813 40 0 KJABRO Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(OC4CC[NH+](C)CC4)cc3)cc2)S(C)(=O)=O)c1 ZINC000222777737 571396243 /nfs/dbraw/zinc/39/62/43/571396243.db2.gz QPQABMZXZWGJSJ-UHFFFAOYSA-N 1 0 521.683 4.995 40 0 KJABRO CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1 ZINC000223792857 571544954 /nfs/dbraw/zinc/54/49/54/571544954.db2.gz ARJUMSCOZNNVEW-NSOVKSMOSA-N 1 0 519.715 4.798 40 0 KJABRO CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1 ZINC000223792912 571544927 /nfs/dbraw/zinc/54/49/27/571544927.db2.gz ARJUMSCOZNNVEW-IZLXSDGUSA-N 1 0 519.715 4.798 40 0 KJABRO CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1 ZINC000223792950 571544899 /nfs/dbraw/zinc/54/48/99/571544899.db2.gz ARJUMSCOZNNVEW-WUFINQPMSA-N 1 0 519.715 4.798 40 0 KJABRO CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1 ZINC000223793002 571544881 /nfs/dbraw/zinc/54/48/81/571544881.db2.gz ARJUMSCOZNNVEW-VSGBNLITSA-N 1 0 519.715 4.798 40 0 KJABRO COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1OC ZINC000224163905 571489144 /nfs/dbraw/zinc/48/91/44/571489144.db2.gz DNSZQOYNKZUOAJ-MOHJPFBDSA-N 1 0 521.639 4.648 40 0 KJABRO O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000224330104 571523236 /nfs/dbraw/zinc/52/32/36/571523236.db2.gz LMEZWWSKMJSXBX-UHFFFAOYSA-N 1 0 561.748 4.735 40 0 KJABRO CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1 ZINC000224331855 571523530 /nfs/dbraw/zinc/52/35/30/571523530.db2.gz GKQIAYAVYSSUMY-NSOVKSMOSA-N 1 0 503.716 4.962 40 0 KJABRO CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1 ZINC000224331905 571523503 /nfs/dbraw/zinc/52/35/03/571523503.db2.gz GKQIAYAVYSSUMY-IZLXSDGUSA-N 1 0 503.716 4.962 40 0 KJABRO CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1 ZINC000224331935 571523513 /nfs/dbraw/zinc/52/35/13/571523513.db2.gz GKQIAYAVYSSUMY-WUFINQPMSA-N 1 0 503.716 4.962 40 0 KJABRO CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1 ZINC000224331990 571523475 /nfs/dbraw/zinc/52/34/75/571523475.db2.gz GKQIAYAVYSSUMY-VSGBNLITSA-N 1 0 503.716 4.962 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)Oc3ccc(Cl)cc32)cc1 ZINC000224506040 571562676 /nfs/dbraw/zinc/56/26/76/571562676.db2.gz JCISZOZGCCBVFZ-MHZLTWQESA-N 1 0 540.085 4.517 40 0 KJABRO COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)Oc3ccc(C(C)(C)C)cc32)cc1 ZINC000224506272 193951716 /nfs/dbraw/zinc/95/17/16/193951716.db2.gz HGEBJSZDVNYLOU-PMERELPUSA-N 1 0 577.747 4.861 40 0 KJABRO Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)S(C)(=O)=O)c1 ZINC000224513281 193956020 /nfs/dbraw/zinc/95/60/20/193956020.db2.gz BAEMANZGOCCANG-UHFFFAOYSA-N 1 0 505.684 4.795 40 0 KJABRO Cc1cccc(C)c1N(Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1)S(C)(=O)=O ZINC000224513358 571563991 /nfs/dbraw/zinc/56/39/91/571563991.db2.gz AJRXYQUNNZOTAT-UHFFFAOYSA-N 1 0 505.684 4.795 40 0 KJABRO Cc1cc(C)cc(N(Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)S(C)(=O)=O)c1 ZINC000224513428 193956001 /nfs/dbraw/zinc/95/60/01/193956001.db2.gz HYINJULZYZWFCX-UHFFFAOYSA-N 1 0 505.684 4.795 40 0 KJABRO CCOc1ccccc1N(Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1)S(C)(=O)=O ZINC000224513589 193956249 /nfs/dbraw/zinc/95/62/49/193956249.db2.gz PLOWDZPGQXTELC-UHFFFAOYSA-N 1 0 521.683 4.577 40 0 KJABRO CCOc1ccc(N(Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)S(C)(=O)=O)cc1 ZINC000224513656 571564198 /nfs/dbraw/zinc/56/41/98/571564198.db2.gz PNXRXBUNULJORO-UHFFFAOYSA-N 1 0 521.683 4.577 40 0 KJABRO O=c1sc2cc(S(=O)(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2n1Cc1ccc(Cl)cc1 ZINC000224520977 571565495 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CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224845562 571622698 /nfs/dbraw/zinc/62/26/98/571622698.db2.gz QDQCQLZVYUDVOZ-QHCPKHFHSA-N 1 0 512.503 4.840 40 0 KJABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224845604 571622714 /nfs/dbraw/zinc/62/27/14/571622714.db2.gz QDQCQLZVYUDVOZ-HSZRJFAPSA-N 1 0 512.503 4.840 40 0 KJABRO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1cccc(C(F)(F)F)c1 ZINC000224847000 571622707 /nfs/dbraw/zinc/62/27/07/571622707.db2.gz YNTMGQTXZUNLDY-UHFFFAOYSA-N 1 0 511.610 4.554 40 0 KJABRO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCCCC1)c1ccc(Cl)c(Cl)c1 ZINC000224847660 571622793 /nfs/dbraw/zinc/62/27/93/571622793.db2.gz MJQBFEYUXUOYPK-UHFFFAOYSA-N 1 0 512.503 4.842 40 0 KJABRO CCOc1ccccc1N(Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000224847979 571622809 /nfs/dbraw/zinc/62/28/09/571622809.db2.gz ZHKTZNFHHPPYMJ-UHFFFAOYSA-N 1 0 535.710 4.967 40 0 KJABRO CCOc1ccc(N(Cc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)cc2)S(C)(=O)=O)cc1 ZINC000224848047 571622833 /nfs/dbraw/zinc/62/28/33/571622833.db2.gz FPAMZWMRBAIDSE-UHFFFAOYSA-N 1 0 535.710 4.967 40 0 KJABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1)c1ccccc1F ZINC000224848111 571622816 /nfs/dbraw/zinc/62/28/16/571622816.db2.gz GWUSUHBUCKJALH-UHFFFAOYSA-N 1 0 509.647 4.708 40 0 KJABRO O=c1sc2cc(S(=O)(=O)NCc3ccccc3C[NH+]3CCCCC3)ccc2n1Cc1ccccc1 ZINC000224854519 571623500 /nfs/dbraw/zinc/62/35/00/571623500.db2.gz UXYDPDUJYQHCIZ-UHFFFAOYSA-N 1 0 507.681 4.576 40 0 KJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1CCC[NH+]1CCOCC1 ZINC000224865975 571624654 /nfs/dbraw/zinc/62/46/54/571624654.db2.gz KHHCEJWUBQHFLR-CLJLJLNGSA-N 1 0 526.106 4.758 40 0 KJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1CCC[NH+]1CCOCC1 ZINC000224866016 571624691 /nfs/dbraw/zinc/62/46/91/571624691.db2.gz KHHCEJWUBQHFLR-FTJBHMTQSA-N 1 0 526.106 4.758 40 0 KJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1CCC[NH+]1CCOCC1 ZINC000224866064 571624702 /nfs/dbraw/zinc/62/47/02/571624702.db2.gz KHHCEJWUBQHFLR-IZZNHLLZSA-N 1 0 526.106 4.758 40 0 KJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2O)c(C)n1CCC[NH+]1CCOCC1 ZINC000224866103 571624665 /nfs/dbraw/zinc/62/46/65/571624665.db2.gz KHHCEJWUBQHFLR-UIOOFZCWSA-N 1 0 526.106 4.758 40 0 KJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224895557 571627665 /nfs/dbraw/zinc/62/76/65/571627665.db2.gz JRXAZRJOJNQKGI-KAYWLYCHSA-N 1 0 507.679 4.847 40 0 KJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224895606 571627676 /nfs/dbraw/zinc/62/76/76/571627676.db2.gz JRXAZRJOJNQKGI-SXOMAYOGSA-N 1 0 507.679 4.847 40 0 KJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224895642 571627657 /nfs/dbraw/zinc/62/76/57/571627657.db2.gz JRXAZRJOJNQKGI-RRPNLBNLSA-N 1 0 507.679 4.847 40 0 KJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224895680 571627708 /nfs/dbraw/zinc/62/77/08/571627708.db2.gz JRXAZRJOJNQKGI-SVBPBHIXSA-N 1 0 507.679 4.847 40 0 KJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225040700 571641325 /nfs/dbraw/zinc/64/13/25/571641325.db2.gz RVFRDYBSCIFUAR-FQLXRVMXSA-N 1 0 532.758 4.697 40 0 KJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225040737 571641306 /nfs/dbraw/zinc/64/13/06/571641306.db2.gz RVFRDYBSCIFUAR-WDYNHAJCSA-N 1 0 532.758 4.697 40 0 KJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225040774 571641335 /nfs/dbraw/zinc/64/13/35/571641335.db2.gz RVFRDYBSCIFUAR-URLMMPGGSA-N 1 0 532.758 4.697 40 0 KJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225040813 571641312 /nfs/dbraw/zinc/64/13/12/571641312.db2.gz RVFRDYBSCIFUAR-VMPREFPWSA-N 1 0 532.758 4.697 40 0 KJABRO CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1OC ZINC000225183258 571655465 /nfs/dbraw/zinc/65/54/65/571655465.db2.gz BZUSBZMTOHMWJY-KYJUHHDHSA-N 1 0 576.767 4.756 40 0 KJABRO CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1OC ZINC000225183299 571655539 /nfs/dbraw/zinc/65/55/39/571655539.db2.gz BZUSBZMTOHMWJY-IHLOFXLRSA-N 1 0 576.767 4.756 40 0 KJABRO CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1OC ZINC000225183337 571655514 /nfs/dbraw/zinc/65/55/14/571655514.db2.gz BZUSBZMTOHMWJY-XZWHSSHBSA-N 1 0 576.767 4.756 40 0 KJABRO CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1OC ZINC000225183373 571655523 /nfs/dbraw/zinc/65/55/23/571655523.db2.gz BZUSBZMTOHMWJY-LOYHVIPDSA-N 1 0 576.767 4.756 40 0 KJABRO COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1Cl ZINC000225235907 571660992 /nfs/dbraw/zinc/66/09/92/571660992.db2.gz NLWYQORTMHESSB-DQEYMECFSA-N 1 0 519.030 4.683 40 0 KJABRO COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1Cl ZINC000225235942 571660977 /nfs/dbraw/zinc/66/09/77/571660977.db2.gz NLWYQORTMHESSB-RPBOFIJWSA-N 1 0 519.030 4.683 40 0 KJABRO COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1Cl ZINC000225235976 571661001 /nfs/dbraw/zinc/66/10/01/571661001.db2.gz NLWYQORTMHESSB-LOSJGSFVSA-N 1 0 519.030 4.683 40 0 KJABRO COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1Cl ZINC000225236015 571660988 /nfs/dbraw/zinc/66/09/88/571660988.db2.gz NLWYQORTMHESSB-JWQCQUIFSA-N 1 0 519.030 4.683 40 0 KJABRO COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1Cl ZINC000225239413 571661398 /nfs/dbraw/zinc/66/13/98/571661398.db2.gz SXIHZQQOZJKQII-VMPREFPWSA-N 1 0 597.185 4.638 40 0 KJABRO COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1Cl ZINC000225239449 571661378 /nfs/dbraw/zinc/66/13/78/571661378.db2.gz SXIHZQQOZJKQII-WDYNHAJCSA-N 1 0 597.185 4.638 40 0 KJABRO COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1Cl ZINC000225239490 571661408 /nfs/dbraw/zinc/66/14/08/571661408.db2.gz SXIHZQQOZJKQII-URLMMPGGSA-N 1 0 597.185 4.638 40 0 KJABRO COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(CCC[NH+]3CCOCC3)c2C)cc1Cl ZINC000225239531 571661395 /nfs/dbraw/zinc/66/13/95/571661395.db2.gz SXIHZQQOZJKQII-FQLXRVMXSA-N 1 0 597.185 4.638 40 0 KJABRO CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000225546577 571910587 /nfs/dbraw/zinc/91/05/87/571910587.db2.gz LLWMIBSQYSGCOD-CONSDPRKSA-N 1 0 574.795 4.786 40 0 KJABRO CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000225546608 571910569 /nfs/dbraw/zinc/91/05/69/571910569.db2.gz LLWMIBSQYSGCOD-JSOSNVBQSA-N 1 0 574.795 4.786 40 0 KJABRO CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000225546638 571910494 /nfs/dbraw/zinc/91/04/94/571910494.db2.gz LLWMIBSQYSGCOD-IOWSJCHKSA-N 1 0 574.795 4.786 40 0 KJABRO CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000225546670 571910487 /nfs/dbraw/zinc/91/04/87/571910487.db2.gz LLWMIBSQYSGCOD-FIRIVFDPSA-N 1 0 574.795 4.786 40 0 KJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(C)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225568585 571930077 /nfs/dbraw/zinc/93/00/77/571930077.db2.gz LOTJMUNPMCCYKL-LOYHVIPDSA-N 1 0 560.768 4.532 40 0 KJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(C)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225568611 571930156 /nfs/dbraw/zinc/93/01/56/571930156.db2.gz LOTJMUNPMCCYKL-IHLOFXLRSA-N 1 0 560.768 4.532 40 0 KJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(C)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225568633 571930218 /nfs/dbraw/zinc/93/02/18/571930218.db2.gz LOTJMUNPMCCYKL-XZWHSSHBSA-N 1 0 560.768 4.532 40 0 KJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(C)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225568646 571930296 /nfs/dbraw/zinc/93/02/96/571930296.db2.gz LOTJMUNPMCCYKL-KYJUHHDHSA-N 1 0 560.768 4.532 40 0 KJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)c(C)n1CCC[NH+]1CCOCC1 ZINC000225627656 571979748 /nfs/dbraw/zinc/97/97/48/571979748.db2.gz MJQIQRZHVAOIJJ-FIRIVFDPSA-N 1 0 574.795 4.840 40 0 KJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)c(C)n1CCC[NH+]1CCOCC1 ZINC000225627675 571979569 /nfs/dbraw/zinc/97/95/69/571979569.db2.gz MJQIQRZHVAOIJJ-JSOSNVBQSA-N 1 0 574.795 4.840 40 0 KJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)c(C)n1CCC[NH+]1CCOCC1 ZINC000225627698 571979623 /nfs/dbraw/zinc/97/96/23/571979623.db2.gz MJQIQRZHVAOIJJ-IOWSJCHKSA-N 1 0 574.795 4.840 40 0 KJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)c(C)n1CCC[NH+]1CCOCC1 ZINC000225627724 571979660 /nfs/dbraw/zinc/97/96/60/571979660.db2.gz MJQIQRZHVAOIJJ-CONSDPRKSA-N 1 0 574.795 4.840 40 0 KJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225645485 571994526 /nfs/dbraw/zinc/99/45/26/571994526.db2.gz YMLJKFHCDBWCOG-LOYHVIPDSA-N 1 0 560.768 4.532 40 0 KJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225645505 571994538 /nfs/dbraw/zinc/99/45/38/571994538.db2.gz YMLJKFHCDBWCOG-IHLOFXLRSA-N 1 0 560.768 4.532 40 0 KJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225645521 571994391 /nfs/dbraw/zinc/99/43/91/571994391.db2.gz YMLJKFHCDBWCOG-XZWHSSHBSA-N 1 0 560.768 4.532 40 0 KJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)c(C)n1CCC[NH+]1CCOCC1 ZINC000225645535 571994437 /nfs/dbraw/zinc/99/44/37/571994437.db2.gz YMLJKFHCDBWCOG-KYJUHHDHSA-N 1 0 560.768 4.532 40 0 KJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c(C)n1CCC[NH+]1CCOCC1 ZINC000225683884 572020739 /nfs/dbraw/zinc/02/07/39/572020739.db2.gz XTOOLGTTXYPZNV-LOYHVIPDSA-N 1 0 560.768 4.532 40 0 KJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c(C)n1CCC[NH+]1CCOCC1 ZINC000225683912 572020760 /nfs/dbraw/zinc/02/07/60/572020760.db2.gz XTOOLGTTXYPZNV-IHLOFXLRSA-N 1 0 560.768 4.532 40 0 KJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c(C)n1CCC[NH+]1CCOCC1 ZINC000225683940 572020748 /nfs/dbraw/zinc/02/07/48/572020748.db2.gz XTOOLGTTXYPZNV-XZWHSSHBSA-N 1 0 560.768 4.532 40 0 KJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c(C)n1CCC[NH+]1CCOCC1 ZINC000225683964 572020794 /nfs/dbraw/zinc/02/07/94/572020794.db2.gz XTOOLGTTXYPZNV-KYJUHHDHSA-N 1 0 560.768 4.532 40 0 KJABRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 ZINC000225792109 572069173 /nfs/dbraw/zinc/06/91/73/572069173.db2.gz UCWNSHQNBBQWFP-HXUWFJFHSA-N 1 0 508.109 4.698 40 0 KJABRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 ZINC000225792131 572069016 /nfs/dbraw/zinc/06/90/16/572069016.db2.gz UCWNSHQNBBQWFP-FQEVSTJZSA-N 1 0 508.109 4.698 40 0 KJABRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl ZINC000225805497 572072242 /nfs/dbraw/zinc/07/22/42/572072242.db2.gz IPTYVKQNDKAUPN-LJQANCHMSA-N 1 0 508.109 4.698 40 0 KJABRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl ZINC000225805515 572072252 /nfs/dbraw/zinc/07/22/52/572072252.db2.gz IPTYVKQNDKAUPN-IBGZPJMESA-N 1 0 508.109 4.698 40 0 KJABRO O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000225901468 572080642 /nfs/dbraw/zinc/08/06/42/572080642.db2.gz RRUZWRLBMOWEFM-JOCHJYFZSA-N 1 0 510.059 4.942 40 0 KJABRO O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)c2ccccc2O1 ZINC000225904405 572080927 /nfs/dbraw/zinc/08/09/27/572080927.db2.gz UEPHQPHDNLAZNC-KCWPFWIISA-N 1 0 504.030 4.663 40 0 KJABRO O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)c2ccccc2O1 ZINC000225904420 572080712 /nfs/dbraw/zinc/08/07/12/572080712.db2.gz UEPHQPHDNLAZNC-YIXXDRMTSA-N 1 0 504.030 4.663 40 0 KJABRO O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)c2ccccc2O1 ZINC000225904444 572080972 /nfs/dbraw/zinc/08/09/72/572080972.db2.gz UQJLBJCRPUPUER-YWEHKCAJSA-N 1 0 518.057 4.705 40 0 KJABRO O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)c2ccccc2O1 ZINC000225904462 572080878 /nfs/dbraw/zinc/08/08/78/572080878.db2.gz UQJLBJCRPUPUER-UFHPHHKVSA-N 1 0 518.057 4.705 40 0 KJABRO C[NH+](C)CCCNC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC(C)(C)C)[C@](C)(O)C1 ZINC000251136145 572259347 /nfs/dbraw/zinc/25/93/47/572259347.db2.gz HYLLWXCSKVAJES-QSJFZTKYSA-N 1 0 523.114 4.673 40 0 KJABRO CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@H]4[C@H]5C[N@@H+]6C[C@H](C)CC[C@H]6[C@H](C)[C@H]5CC[C@@]4(O)[C@@H]3C[C@H](OC(C)=O)[C@H]2C1 ZINC000252694073 572281641 /nfs/dbraw/zinc/28/16/41/572281641.db2.gz HXCNNBUQYOTILV-RENNQKRKSA-N 1 0 515.735 4.820 40 0 KJABRO CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@H]4[C@@H]5C[N@@H+]6C[C@H](C)CC[C@H]6[C@H](C)[C@H]5CC[C@@]4(O)[C@@H]3C[C@H](OC(C)=O)[C@H]2C1 ZINC000252694074 572281615 /nfs/dbraw/zinc/28/16/15/572281615.db2.gz HXCNNBUQYOTILV-VONTUELMSA-N 1 0 515.735 4.820 40 0 KJABRO CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CC[NH2+]C2)sc1C ZINC000253476156 562881842 /nfs/dbraw/zinc/88/18/42/562881842.db2.gz PMTLKNOARSHUJB-ZJSXRUAMSA-N 1 0 560.642 4.789 40 0 KJABRO Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCC[N@@H+](Cc3cn(C)c4ccccc34)C2)ccc1Cl ZINC000257209010 572307122 /nfs/dbraw/zinc/30/71/22/572307122.db2.gz BOPRRWKKOPYJQP-PMERELPUSA-N 1 0 523.121 4.965 40 0 KJABRO Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCC[N@@H+](Cc3cn(C)c4ccccc34)C2)ccc1Cl ZINC000257209011 572307092 /nfs/dbraw/zinc/30/70/92/572307092.db2.gz BOPRRWKKOPYJQP-SSEXGKCCSA-N 1 0 523.121 4.965 40 0 KJABRO Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](Cc3cnn(Cc4ccccc4)c3)C2)ccc1Cl ZINC000257227202 572308917 /nfs/dbraw/zinc/30/89/17/572308917.db2.gz FOCBMVDCTMXDGY-HKBQPEDESA-N 1 0 550.147 4.719 40 0 KJABRO Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](Cc3cnn(Cc4ccccc4)c3)C2)ccc1Cl ZINC000257227203 572308905 /nfs/dbraw/zinc/30/89/05/572308905.db2.gz FOCBMVDCTMXDGY-WJOKGBTCSA-N 1 0 550.147 4.719 40 0 KJABRO COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)C[N@@H+]2Cc1cccc(-c2ccccc2OC)c1 ZINC000257227313 572308898 /nfs/dbraw/zinc/30/88/98/572308898.db2.gz FORVIWNSYAYJLH-JCYYIGJDSA-N 1 0 530.665 4.842 40 0 KJABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2F)C1 ZINC000257227841 572308882 /nfs/dbraw/zinc/30/88/82/572308882.db2.gz FREQJHIGWLKUBC-KAYWLYCHSA-N 1 0 505.565 4.873 40 0 KJABRO Cc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4cc(C)ccc4F)CC3)OC[C@H]2Cc2ccccc2)cc1 ZINC000257229519 572309025 /nfs/dbraw/zinc/30/90/25/572309025.db2.gz FYJVPKGMRCJHFA-AREMUKBSSA-N 1 0 565.711 4.548 40 0 KJABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2F)C1 ZINC000257235066 572309788 /nfs/dbraw/zinc/30/97/88/572309788.db2.gz GWGPCAAHCPFGIR-VSGBNLITSA-N 1 0 505.565 4.873 40 0 KJABRO CN(Cc1ccccc1)C(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CC[NH+]2CCCC2)C1 ZINC000257237414 572309934 /nfs/dbraw/zinc/30/99/34/572309934.db2.gz HGJIOHANYSYUEW-GDLZYMKVSA-N 1 0 512.094 4.862 40 0 KJABRO CN(Cc1ccccc1)C(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CC[NH+]2CCCC2)C1 ZINC000257237415 572309999 /nfs/dbraw/zinc/30/99/99/572309999.db2.gz HGJIOHANYSYUEW-LJAQVGFWSA-N 1 0 512.094 4.862 40 0 KJABRO Cc1cc(-c2cnc(C(C)(C)C)nc2C2CCN(C(=O)c3ccc(N4CC[NH+](C)CC4)cc3)CC2)on1 ZINC000257242642 572310386 /nfs/dbraw/zinc/31/03/86/572310386.db2.gz IDLKGFATJGTAMP-UHFFFAOYSA-N 1 0 502.663 4.509 40 0 KJABRO CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)C[N@H+](C)C2CCCC2)CC[C@@H]1Oc1cccc(Cl)c1 ZINC000257246536 572310689 /nfs/dbraw/zinc/31/06/89/572310689.db2.gz IUOSGMUITNEQCD-HOFKKMOUSA-N 1 0 512.094 4.859 40 0 KJABRO COc1cc2c(cc1NC(=O)CN1CC[C@@]3(CCC[N@@H+]3CCc3ccccc3)[C@@H](O)C1)oc1ccccc12 ZINC000257249536 572310911 /nfs/dbraw/zinc/31/09/11/572310911.db2.gz JIUQSTYDNQANAT-SMCANUKXSA-N 1 0 513.638 4.677 40 0 KJABRO CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)C[N@H+](C)C2CCCC2)CC[C@@H]1Oc1cccc(Br)c1 ZINC000257249698 572310995 /nfs/dbraw/zinc/31/09/95/572310995.db2.gz JJJWWVGXZJNIIA-HOFKKMOUSA-N 1 0 556.545 4.968 40 0 KJABRO CC1CC[NH+](CC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 ZINC000257249731 572311104 /nfs/dbraw/zinc/31/11/04/572311104.db2.gz JJOCOFCYDQQUPN-IGKIAQTJSA-N 1 0 556.545 4.826 40 0 KJABRO CC(C)[NH+]1CCC(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 ZINC000257249962 572311097 /nfs/dbraw/zinc/31/10/97/572311097.db2.gz JKKOEJALINIJLV-LSYYVWMOSA-N 1 0 509.666 4.591 40 0 KJABRO CCCCn1cc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1 ZINC000257249994 572311013 /nfs/dbraw/zinc/31/10/13/572311013.db2.gz JKNXGJPZBDVHQY-GDLZYMKVSA-N 1 0 530.157 4.779 40 0 KJABRO CCCCn1cc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1 ZINC000257249995 572311054 /nfs/dbraw/zinc/31/10/54/572311054.db2.gz JKNXGJPZBDVHQY-LJAQVGFWSA-N 1 0 530.157 4.779 40 0 KJABRO COc1ccccc1OCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)C[N@@H+]2Cc1ccccc1 ZINC000257251872 572311179 /nfs/dbraw/zinc/31/11/79/572311179.db2.gz JSPTXXAEQKCRRH-TWJOJJKGSA-N 1 0 516.638 4.608 40 0 KJABRO CC1CC[NH+](CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 ZINC000257252597 572311272 /nfs/dbraw/zinc/31/12/72/572311272.db2.gz JVIPYNNVXVKGEG-IGKIAQTJSA-N 1 0 512.094 4.717 40 0 KJABRO COc1ccc(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)cc1CO ZINC000257257144 572311736 /nfs/dbraw/zinc/31/17/36/572311736.db2.gz KOFRFTDOHWRYRT-UHFFFAOYSA-N 1 0 502.655 4.897 40 0 KJABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2cc(F)cc(F)c2)C1 ZINC000257258637 572311820 /nfs/dbraw/zinc/31/18/20/572311820.db2.gz KUWJSYIUYIDAQU-VSGBNLITSA-N 1 0 505.565 4.873 40 0 KJABRO Cc1cc(=O)n(-c2cccc(NC(=O)CC[C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]3NC(=O)OC(C)(C)C)c2)[nH]1 ZINC000257260822 572312028 /nfs/dbraw/zinc/31/20/28/572312028.db2.gz LENOWRZATILTBR-RDGATRHJSA-N 1 0 519.646 4.543 40 0 KJABRO Cc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(N3CC[NH+](C(C)C)CC3)n2)n[nH]1 ZINC000257274079 572313292 /nfs/dbraw/zinc/31/32/92/572313292.db2.gz NJKMRDAYOTWGNA-UHFFFAOYSA-N 1 0 555.102 4.670 40 0 KJABRO COCCn1c(C)cc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1C ZINC000257274699 572313286 /nfs/dbraw/zinc/31/32/86/572313286.db2.gz NMFMHCVXNVOBBO-PMERELPUSA-N 1 0 545.168 4.538 40 0 KJABRO COCCn1c(C)cc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1C ZINC000257274700 572313421 /nfs/dbraw/zinc/31/34/21/572313421.db2.gz NMFMHCVXNVOBBO-SSEXGKCCSA-N 1 0 545.168 4.538 40 0 KJABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)c(F)c2)C1 ZINC000257275573 572313402 /nfs/dbraw/zinc/31/34/02/572313402.db2.gz NPXVOJYTYOHYIM-VSGBNLITSA-N 1 0 505.565 4.873 40 0 KJABRO Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCC[N@@H+](Cc3cccn3C(C)C)C2)ccc1Cl ZINC000257284578 572314347 /nfs/dbraw/zinc/31/43/47/572314347.db2.gz PDFXHCMHYQPMOT-MUUNZHRXSA-N 1 0 501.115 4.856 40 0 KJABRO Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCC[N@@H+](Cc3cccn3C(C)C)C2)ccc1Cl ZINC000257284579 572314373 /nfs/dbraw/zinc/31/43/73/572314373.db2.gz PDFXHCMHYQPMOT-NDEPHWFRSA-N 1 0 501.115 4.856 40 0 KJABRO Cn1c(CCC(=O)NC[C@@]2(c3ccccc3)CC[C@H](O)[C@@H]([NH+]3CCCC3)CC2)nc2cc(Cl)ccc21 ZINC000257285103 572314498 /nfs/dbraw/zinc/31/44/98/572314498.db2.gz PFRAWEFLIIPEIO-ZEZDXWPOSA-N 1 0 509.094 4.613 40 0 KJABRO Cc1cc(=O)n(-c2cccc(NC(=O)CCC[C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]3NC(=O)OC(C)(C)C)c2)[nH]1 ZINC000257303542 572316233 /nfs/dbraw/zinc/31/62/33/572316233.db2.gz SHQLVGLPHPDSKN-BVAGGSTKSA-N 1 0 533.673 4.933 40 0 KJABRO O=C(NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCCC2)CC1)c1ccc2[nH]c(C(F)(F)F)nc2c1 ZINC000257306109 572316438 /nfs/dbraw/zinc/31/64/38/572316438.db2.gz SSYIEUOAKLXSGC-FXSPECFOSA-N 1 0 500.565 4.649 40 0 KJABRO Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](Cc3cnn(C4CCCC4)c3)C2)ccc1Cl ZINC000257310753 572316826 /nfs/dbraw/zinc/31/68/26/572316826.db2.gz UGKFHMBBFGBBQS-GDLZYMKVSA-N 1 0 528.141 4.785 40 0 KJABRO Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](Cc3cnn(C4CCCC4)c3)C2)ccc1Cl ZINC000257310754 572316893 /nfs/dbraw/zinc/31/68/93/572316893.db2.gz UGKFHMBBFGBBQS-LJAQVGFWSA-N 1 0 528.141 4.785 40 0 KJABRO Cc1ccc(F)cc1C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257318672 572317757 /nfs/dbraw/zinc/31/77/57/572317757.db2.gz VOYXJYFPYZTUFS-MUUNZHRXSA-N 1 0 502.074 4.921 40 0 KJABRO Cc1ccc(F)cc1C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257318673 572317718 /nfs/dbraw/zinc/31/77/18/572317718.db2.gz VOYXJYFPYZTUFS-NDEPHWFRSA-N 1 0 502.074 4.921 40 0 KJABRO COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)C[N@@H+]2Cc1ccc(-c2ccccc2OC)cc1 ZINC000257326771 572318492 /nfs/dbraw/zinc/31/84/92/572318492.db2.gz WYNLLNRLEOPNEO-JCYYIGJDSA-N 1 0 530.665 4.842 40 0 KJABRO Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](Cc3ccc4[nH]ccc4c3)C2)ccc1Cl ZINC000257327330 572318567 /nfs/dbraw/zinc/31/85/67/572318567.db2.gz XAYPPCJMQALOJW-GDLZYMKVSA-N 1 0 509.094 4.955 40 0 KJABRO Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](Cc3ccc4[nH]ccc4c3)C2)ccc1Cl ZINC000257327331 572318628 /nfs/dbraw/zinc/31/86/28/572318628.db2.gz XAYPPCJMQALOJW-LJAQVGFWSA-N 1 0 509.094 4.955 40 0 KJABRO CC(C)[NH+]1CCC(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)CC1 ZINC000257327756 572318646 /nfs/dbraw/zinc/31/86/46/572318646.db2.gz XCOSKGOXJGCJCY-MUUNZHRXSA-N 1 0 504.115 4.851 40 0 KJABRO CC(C)[NH+]1CCC(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)CC1 ZINC000257327757 572318624 /nfs/dbraw/zinc/31/86/24/572318624.db2.gz XCOSKGOXJGCJCY-NDEPHWFRSA-N 1 0 504.115 4.851 40 0 KJABRO O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000260830782 571740794 /nfs/dbraw/zinc/74/07/94/571740794.db2.gz RRUZWRLBMOWEFM-QFIPXVFZSA-N 1 0 510.059 4.942 40 0 KJABRO O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)c2ccccc2O1 ZINC000260830834 571740783 /nfs/dbraw/zinc/74/07/83/571740783.db2.gz UEPHQPHDNLAZNC-HOFKKMOUSA-N 1 0 504.030 4.663 40 0 KJABRO O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)c2ccccc2O1 ZINC000260830836 571740751 /nfs/dbraw/zinc/74/07/51/571740751.db2.gz UEPHQPHDNLAZNC-WNCULLNHSA-N 1 0 504.030 4.663 40 0 KJABRO O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)c2ccccc2O1 ZINC000260830861 571740840 /nfs/dbraw/zinc/74/08/40/571740840.db2.gz UQJLBJCRPUPUER-CUBQBAPOSA-N 1 0 518.057 4.705 40 0 KJABRO O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(Cl)cc3)C2)c2ccccc2O1 ZINC000260830864 571740707 /nfs/dbraw/zinc/74/07/07/571740707.db2.gz UQJLBJCRPUPUER-RBJSKKJNSA-N 1 0 518.057 4.705 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(C[NH+]4CCCC4)c3)Oc3ccc(Cl)cc32)cc1 ZINC000260886039 571797273 /nfs/dbraw/zinc/79/72/73/571797273.db2.gz CQSFBZXEZOKRAJ-HHHXNRCGSA-N 1 0 540.085 4.517 40 0 KJABRO COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)Oc3ccc(C(C)(C)C)cc32)cc1 ZINC000260888098 571800269 /nfs/dbraw/zinc/80/02/69/571800269.db2.gz HGEBJSZDVNYLOU-SSEXGKCCSA-N 1 0 577.747 4.861 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)Oc3ccc(Cl)cc32)cc1 ZINC000260888178 571800667 /nfs/dbraw/zinc/80/06/67/571800667.db2.gz JCISZOZGCCBVFZ-HHHXNRCGSA-N 1 0 540.085 4.517 40 0 KJABRO COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)Oc3ccc(Cl)cc32)cc1 ZINC000260888413 571801071 /nfs/dbraw/zinc/80/10/71/571801071.db2.gz NHHOFDJCUKEEGH-MUUNZHRXSA-N 1 0 570.111 4.607 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)Oc3ccc(Cl)cc32)cc1 ZINC000260890986 571804490 /nfs/dbraw/zinc/80/44/90/571804490.db2.gz WDMXBZXWOMSSGR-MUUNZHRXSA-N 1 0 554.112 4.907 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)Oc3ccc(C)cc32)cc1 ZINC000260891002 571804910 /nfs/dbraw/zinc/80/49/10/571804910.db2.gz WGRWYEUUTSPBDS-GDLZYMKVSA-N 1 0 533.694 4.562 40 0 KJABRO COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(C[NH+]4CCCC4)c3)Oc3ccc(C(C)(C)C)cc32)cc1 ZINC000260892314 571808047 /nfs/dbraw/zinc/80/80/47/571808047.db2.gz XXPCZGRQWGSZCU-SSEXGKCCSA-N 1 0 577.747 4.861 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)Oc3cc(C)ccc32)cc1 ZINC000260892417 571808714 /nfs/dbraw/zinc/80/87/14/571808714.db2.gz YSLDEYKLLXSMEU-GDLZYMKVSA-N 1 0 533.694 4.562 40 0 KJABRO CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1cccc(C[NH+]3CCCC3)c1)O2 ZINC000260892440 571808694 /nfs/dbraw/zinc/80/86/94/571808694.db2.gz YVVXGIBJLLMREF-GDLZYMKVSA-N 1 0 547.721 4.853 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)Oc3ccc(C)cc32)cc1 ZINC000260892643 571808690 /nfs/dbraw/zinc/80/86/90/571808690.db2.gz BOKMXXIBZFFGTB-GDLZYMKVSA-N 1 0 533.694 4.562 40 0 KJABRO COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3C[NH+]3CCCCC3)Oc3ccc(Cl)cc32)cc1 ZINC000260892647 571808793 /nfs/dbraw/zinc/80/87/93/571808793.db2.gz BQIHFLZLFHTPTK-MUUNZHRXSA-N 1 0 570.111 4.607 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3C[NH+]3CCCCC3)Oc3ccc(C)cc32)cc1 ZINC000260895209 571813523 /nfs/dbraw/zinc/81/35/23/571813523.db2.gz JBWVNFJOOLDQBZ-GDLZYMKVSA-N 1 0 533.694 4.562 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)Oc3cc(C)ccc32)cc1 ZINC000260897269 571816023 /nfs/dbraw/zinc/81/60/23/571816023.db2.gz KLYIXNYGTZKCAF-GDLZYMKVSA-N 1 0 533.694 4.562 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)Oc3ccc(Cl)cc32)cc1 ZINC000260897288 571815884 /nfs/dbraw/zinc/81/58/84/571815884.db2.gz KULZCTKLUDEMSP-MUUNZHRXSA-N 1 0 554.112 4.907 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3C[NH+]3CCCCC3)Oc3ccc(Cl)cc32)cc1 ZINC000260897332 571815852 /nfs/dbraw/zinc/81/58/52/571815852.db2.gz LGIOEXWBMHUSIV-MUUNZHRXSA-N 1 0 554.112 4.907 40 0 KJABRO COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3C[NH+]3CCCC3)Oc3ccc(C(C)(C)C)cc32)cc1 ZINC000260897660 571817316 /nfs/dbraw/zinc/81/73/16/571817316.db2.gz NYQGFOOKOBIMRQ-SSEXGKCCSA-N 1 0 577.747 4.861 40 0 KJABRO CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)O2 ZINC000260899796 571819950 /nfs/dbraw/zinc/81/99/50/571819950.db2.gz PXXOZPZHCNWWKF-GDLZYMKVSA-N 1 0 547.721 4.853 40 0 KJABRO COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)Oc3ccc(Cl)cc32)cc1 ZINC000260899830 571819811 /nfs/dbraw/zinc/81/98/11/571819811.db2.gz QGBPSYFZTOMQQG-MUUNZHRXSA-N 1 0 570.111 4.607 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3C[NH+]3CCCCC3)Oc3cc(C)ccc32)cc1 ZINC000260902585 571825575 /nfs/dbraw/zinc/82/55/75/571825575.db2.gz SOTBIFGALHBRQO-GDLZYMKVSA-N 1 0 533.694 4.562 40 0 KJABRO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3C[NH+]3CCCC3)Oc3ccc(Cl)cc32)cc1 ZINC000260902677 571826125 /nfs/dbraw/zinc/82/61/25/571826125.db2.gz VBIPJMXLLYWKQV-HHHXNRCGSA-N 1 0 540.085 4.517 40 0 KJABRO COc1ccc(CN2CCO[C@@]3(C[N@H+](Cc4cccc(Cl)c4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cc1 ZINC000306129024 572144932 /nfs/dbraw/zinc/14/49/32/572144932.db2.gz HRWROISICJVEHE-LBNVMWSVSA-N 1 0 509.050 4.523 40 0 KJABRO COc1ccc(CN2CCO[C@@]3(C[N@H+](Cc4cccc(Cl)c4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cc1 ZINC000306129025 572144982 /nfs/dbraw/zinc/14/49/82/572144982.db2.gz HRWROISICJVEHE-LEAFIULHSA-N 1 0 509.050 4.523 40 0 KJABRO COc1ccc(CN2CCO[C@]3(C[N@H+](Cc4cccc(Cl)c4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cc1 ZINC000306129026 572144854 /nfs/dbraw/zinc/14/48/54/572144854.db2.gz HRWROISICJVEHE-LSYYVWMOSA-N 1 0 509.050 4.523 40 0 KJABRO COc1ccc(CN2CCO[C@]3(C[N@H+](Cc4cccc(Cl)c4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cc1 ZINC000306129027 572145044 /nfs/dbraw/zinc/14/50/44/572145044.db2.gz HRWROISICJVEHE-NAKRPHOHSA-N 1 0 509.050 4.523 40 0 KJABRO COc1ccc(CN2CCO[C@@]3(C[N@H+](Cc4ccc(OC(C)C)cc4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cc1 ZINC000306136351 572145034 /nfs/dbraw/zinc/14/50/34/572145034.db2.gz PQXNQKSUMRQFQB-GRKNLSHJSA-N 1 0 532.685 4.657 40 0 KJABRO COc1ccc(CN2CCO[C@]3(C[N@H+](Cc4ccc(OC(C)C)cc4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cc1 ZINC000306136352 572144919 /nfs/dbraw/zinc/14/49/19/572144919.db2.gz PQXNQKSUMRQFQB-IZEXYCQBSA-N 1 0 532.685 4.657 40 0 KJABRO COc1ccc(CN2CCO[C@]3(C[N@H+](Cc4ccc(OC(C)C)cc4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cc1 ZINC000306136353 572144799 /nfs/dbraw/zinc/14/47/99/572144799.db2.gz PQXNQKSUMRQFQB-MVSFAKPFSA-N 1 0 532.685 4.657 40 0 KJABRO COc1ccc(CN2CCO[C@@]3(C[N@H+](Cc4ccc(OC(C)C)cc4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cc1 ZINC000306136354 572145009 /nfs/dbraw/zinc/14/50/09/572145009.db2.gz PQXNQKSUMRQFQB-QCENPCRXSA-N 1 0 532.685 4.657 40 0 KJABRO CN(C)c1cccc2c1cccc2S(=O)(=O)N(CCCCC[NH3+])S(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000306146258 572144953 /nfs/dbraw/zinc/14/49/53/572144953.db2.gz DFNMYFKWKWBXNI-UHFFFAOYSA-N 1 0 568.765 4.634 40 0 KJABRO C[NH+](C)CCCNc1nc(Nc2ccccc2Br)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328959340 572146542 /nfs/dbraw/zinc/14/65/42/572146542.db2.gz ATIXPVCPRGZFPD-UHFFFAOYSA-N 1 0 510.358 4.756 40 0 KJABRO Cc1cc(Br)cc(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000328965532 572146870 /nfs/dbraw/zinc/14/68/70/572146870.db2.gz CDUOJEDHSRTMDF-UHFFFAOYSA-N 1 0 524.385 4.982 40 0 KJABRO C[NH+](C)CCCNc1nc(Nc2ccccc2OC(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328965656 572146713 /nfs/dbraw/zinc/14/67/13/572146713.db2.gz CEXLVEDUSLMIMQ-UHFFFAOYSA-N 1 0 515.458 4.892 40 0 KJABRO C[NH+](C)CCNc1nc(Nc2cccc(OC(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328966283 572146597 /nfs/dbraw/zinc/14/65/97/572146597.db2.gz CKXJANOCSQRKSQ-UHFFFAOYSA-N 1 0 501.431 4.502 40 0 KJABRO C[NH+](C)CCCNc1nc(NCc2cccc(Br)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328967572 572146744 /nfs/dbraw/zinc/14/67/44/572146744.db2.gz CVSJYIXCCDSYLP-UHFFFAOYSA-N 1 0 524.385 4.624 40 0 KJABRO C[NH+](C)CCNc1nc(Nc2ccc(Br)cc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328971258 572147431 /nfs/dbraw/zinc/14/74/31/572147431.db2.gz DPCJFKMBTYGWLW-UHFFFAOYSA-N 1 0 514.321 4.505 40 0 KJABRO C[NH+](C)CCCNc1nc(Nc2ccccc2I)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328971264 572147453 /nfs/dbraw/zinc/14/74/53/572147453.db2.gz DPIINKGMAXNBSA-UHFFFAOYSA-N 1 0 557.358 4.598 40 0 KJABRO C[NH+](C)CCNc1nc(Nc2ccc(Br)c(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328984118 572148121 /nfs/dbraw/zinc/14/81/21/572148121.db2.gz HLLKHGRVVLJMGA-UHFFFAOYSA-N 1 0 514.321 4.505 40 0 KJABRO C[NH+](C)CCCNc1nc(NCc2ccc(Br)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329000014 572148201 /nfs/dbraw/zinc/14/82/01/572148201.db2.gz JYLDQLKINHREBV-UHFFFAOYSA-N 1 0 524.385 4.624 40 0 KJABRO COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)cc1C(F)(F)F ZINC000329005166 572148879 /nfs/dbraw/zinc/14/88/79/572148879.db2.gz KVVIGTVZETVIGE-UHFFFAOYSA-N 1 0 515.458 4.631 40 0 KJABRO C[NH+](C)CCNc1nc(Nc2ccccc2OC(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329012028 572148730 /nfs/dbraw/zinc/14/87/30/572148730.db2.gz MHCXCSRQXVKYED-UHFFFAOYSA-N 1 0 501.431 4.502 40 0 KJABRO Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)c(Br)c1 ZINC000329019951 572149666 /nfs/dbraw/zinc/14/96/66/572149666.db2.gz OAAKCTUPGKLVSA-UHFFFAOYSA-N 1 0 510.358 4.674 40 0 KJABRO C[NH+](C)CCNc1nc(Nc2ccc(F)cc2Br)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329023035 572149491 /nfs/dbraw/zinc/14/94/91/572149491.db2.gz OQYVRKTXQSYGIN-UHFFFAOYSA-N 1 0 514.321 4.505 40 0 KJABRO C[NH+](C)CCCNc1nc(Nc2ccc(I)cc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329025792 572149565 /nfs/dbraw/zinc/14/95/65/572149565.db2.gz PJKCFKIHAQWZCF-UHFFFAOYSA-N 1 0 575.348 4.737 40 0 KJABRO C[NH+](C)CCCNc1nc(NCc2ccccc2Br)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329030338 572150151 /nfs/dbraw/zinc/15/01/51/572150151.db2.gz QCZUMLINQOWSGT-UHFFFAOYSA-N 1 0 524.385 4.624 40 0 KJABRO C[NH+](C)CCCNc1nc(Nc2ccc(Br)c(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329035442 572150164 /nfs/dbraw/zinc/15/01/64/572150164.db2.gz REVCGZFMJPJOOU-UHFFFAOYSA-N 1 0 528.348 4.895 40 0 KJABRO C[NH+](C)CCCNc1nc(Nc2ccc(Br)cc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329037046 572150402 /nfs/dbraw/zinc/15/04/02/572150402.db2.gz RLPJLTKTSQPYHZ-UHFFFAOYSA-N 1 0 528.348 4.895 40 0 KJABRO C[NH+](C)CCCNc1nc(Nc2cccc(Br)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329051460 572150784 /nfs/dbraw/zinc/15/07/84/572150784.db2.gz UXPNFAHWHOXFPL-UHFFFAOYSA-N 1 0 510.358 4.756 40 0 KJABRO Cc1c(Br)cccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000329058256 572151313 /nfs/dbraw/zinc/15/13/13/572151313.db2.gz WBGJSKPVJJXELB-UHFFFAOYSA-N 1 0 510.358 4.674 40 0 KJABRO Cc1nc2cc(Nc3cc(-c4cccc(OC(F)(F)F)c4)nc(NCCC[NH+](C)C)n3)ccc2s1 ZINC000329062802 572151509 /nfs/dbraw/zinc/15/15/09/572151509.db2.gz WZBFDXOPEKUGST-UHFFFAOYSA-N 1 0 502.566 4.911 40 0 KJABRO C[NH+](C)CCCNc1nc(Nc2ccc(F)cc2Br)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329065069 572151571 /nfs/dbraw/zinc/15/15/71/572151571.db2.gz XOLWUPJOVJUUCZ-UHFFFAOYSA-N 1 0 528.348 4.895 40 0 KJABRO C[NH+](C)CCCNc1nc(Nc2cccc(OC(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329069924 572151981 /nfs/dbraw/zinc/15/19/81/572151981.db2.gz ZBHMQLBUCFVQRT-UHFFFAOYSA-N 1 0 515.458 4.892 40 0 KJABRO C[NH+](C)CCNc1nc(Nc2ccc(I)cc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329072487 572152080 /nfs/dbraw/zinc/15/20/80/572152080.db2.gz ZYOSRCKMSGIEGL-UHFFFAOYSA-N 1 0 577.776 4.861 40 0 KJABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)C=Cc2ccc(-c3ccc(Br)cc3)o2)c1 ZINC000408571494 572257196 /nfs/dbraw/zinc/25/71/96/572257196.db2.gz CQLMMEKUZLCZQM-FMIVXFBMSA-N 1 0 583.508 4.774 40 0 KJABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)C=Cc2ccc(-c3ccc(C)c(Cl)c3)o2)c1 ZINC000408572541 572257931 /nfs/dbraw/zinc/25/79/31/572257931.db2.gz JPGUJQYHZCWZND-DHZHZOJOSA-N 1 0 553.084 4.973 40 0 KJABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3)o2)c1 ZINC000408573820 572259189 /nfs/dbraw/zinc/25/91/89/572259189.db2.gz OLSWYPZKFZLAMH-FMIVXFBMSA-N 1 0 539.057 4.665 40 0 KJABRO Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)Cc2c(F)cccc2Cl)cc1 ZINC000408622615 572282105 /nfs/dbraw/zinc/28/21/05/572282105.db2.gz PPHCXCQRCMBRED-RMKNXTFCSA-N 1 0 556.103 4.836 40 0 KJABRO Cc1ccc(CN(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000408623334 572282607 /nfs/dbraw/zinc/28/26/07/572282607.db2.gz SMFUDXQUYBGRBD-VMPITWQZSA-N 1 0 538.113 4.697 40 0 KJABRO CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000408626055 572283652 /nfs/dbraw/zinc/28/36/52/572283652.db2.gz KSPRXQPMRKVFGP-VMPITWQZSA-N 1 0 547.765 4.778 40 0 KJABRO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCC([NH+](C)C)CC4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000408776183 1066228787 /nfs/dbraw/zinc/22/87/87/1066228787.db2.gz NBIKCTPQGYOXQM-GDZDTEGPSA-N 1 0 617.171 4.712 40 0 KJABRO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCC([NH+](C)C)CC4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000408776185 1066228590 /nfs/dbraw/zinc/22/85/90/1066228590.db2.gz NBIKCTPQGYOXQM-LULHQEEUSA-N 1 0 617.171 4.712 40 0 KJABRO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)cc2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408988439 1066760722 /nfs/dbraw/zinc/76/07/22/1066760722.db2.gz HZDWWZWORLKHFR-NRFANRHFSA-N 1 0 502.434 4.967 40 0 KJABRO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)cc2)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408988443 1066294627 /nfs/dbraw/zinc/29/46/27/1066294627.db2.gz HZDWWZWORLKHFR-OAQYLSRUSA-N 1 0 502.434 4.967 40 0 KJABRO C=C1[NH+]=C(SCC(=O)Nc2ccccc2C)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408988677 1066760319 /nfs/dbraw/zinc/76/03/19/1066760319.db2.gz IVATZFVYYWLCKG-NRFANRHFSA-N 1 0 502.434 4.967 40 0 KJABRO C=C1[NH+]=C(SCC(=O)Nc2ccccc2C)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408988678 1066760174 /nfs/dbraw/zinc/76/01/74/1066760174.db2.gz IVATZFVYYWLCKG-OAQYLSRUSA-N 1 0 502.434 4.967 40 0 KJABRO C=C1[NH+]=C(SCC(=O)Nc2cccc(C)c2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408988726 1066293448 /nfs/dbraw/zinc/29/34/48/1066293448.db2.gz JCGARTNTBLUXSJ-NRFANRHFSA-N 1 0 502.434 4.967 40 0 KJABRO C=C1[NH+]=C(SCC(=O)Nc2cccc(C)c2)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408988728 1066760246 /nfs/dbraw/zinc/76/02/46/1066760246.db2.gz JCGARTNTBLUXSJ-OAQYLSRUSA-N 1 0 502.434 4.967 40 0 KJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409052143 1066818285 /nfs/dbraw/zinc/81/82/85/1066818285.db2.gz GOZLAZNEGRVKEC-DQEYMECFSA-O 1 0 510.445 4.856 40 0 KJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409052146 1066818326 /nfs/dbraw/zinc/81/83/26/1066818326.db2.gz GOZLAZNEGRVKEC-JWQCQUIFSA-O 1 0 510.445 4.856 40 0 KJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409052150 1066818276 /nfs/dbraw/zinc/81/82/76/1066818276.db2.gz GOZLAZNEGRVKEC-LOSJGSFVSA-O 1 0 510.445 4.856 40 0 KJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409052154 1066818264 /nfs/dbraw/zinc/81/82/64/1066818264.db2.gz GOZLAZNEGRVKEC-RPBOFIJWSA-O 1 0 510.445 4.856 40 0 KJABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409056156 1066814577 /nfs/dbraw/zinc/81/45/77/1066814577.db2.gz GKTQVCMGNHKJFZ-MBVXVFGZSA-O 1 0 503.793 4.672 40 0 KJABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409056158 1066814529 /nfs/dbraw/zinc/81/45/29/1066814529.db2.gz GKTQVCMGNHKJFZ-MFWXTLQRSA-O 1 0 503.793 4.672 40 0 KJABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409056161 1066814494 /nfs/dbraw/zinc/81/44/94/1066814494.db2.gz GKTQVCMGNHKJFZ-NLQUBQHVSA-O 1 0 503.793 4.672 40 0 KJABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409056166 1066314788 /nfs/dbraw/zinc/31/47/88/1066314788.db2.gz GKTQVCMGNHKJFZ-YIGBJAPESA-O 1 0 503.793 4.672 40 0 KJABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409060141 1066833307 /nfs/dbraw/zinc/83/33/07/1066833307.db2.gz UAGVQMQQNVEXPH-MBVXVFGZSA-O 1 0 503.793 4.672 40 0 KJABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409060143 1066833233 /nfs/dbraw/zinc/83/32/33/1066833233.db2.gz UAGVQMQQNVEXPH-MFWXTLQRSA-O 1 0 503.793 4.672 40 0 KJABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409060144 1066315520 /nfs/dbraw/zinc/31/55/20/1066315520.db2.gz UAGVQMQQNVEXPH-NLQUBQHVSA-O 1 0 503.793 4.672 40 0 KJABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409060146 1066833291 /nfs/dbraw/zinc/83/32/91/1066833291.db2.gz UAGVQMQQNVEXPH-YIGBJAPESA-O 1 0 503.793 4.672 40 0 KJABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409071040 1066841062 /nfs/dbraw/zinc/84/10/62/1066841062.db2.gz OCPVRUMHZZSPEN-BZGJKYSBSA-O 1 0 518.218 4.772 40 0 KJABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409071043 1066841132 /nfs/dbraw/zinc/84/11/32/1066841132.db2.gz OCPVRUMHZZSPEN-VNILXRMASA-O 1 0 518.218 4.772 40 0 KJABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409071045 1066841259 /nfs/dbraw/zinc/84/12/59/1066841259.db2.gz OCPVRUMHZZSPEN-VZGOGJKNSA-O 1 0 518.218 4.772 40 0 KJABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409071047 1066841083 /nfs/dbraw/zinc/84/10/83/1066841083.db2.gz OCPVRUMHZZSPEN-ZMAOBILYSA-O 1 0 518.218 4.772 40 0 KJABRO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C[NH+]4CCCCC4)o3)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000409142907 1066912469 /nfs/dbraw/zinc/91/24/69/1066912469.db2.gz FJYFPPAWRBQTHB-IAOUMNOZSA-N 1 0 541.673 4.530 40 0 KJABRO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C[NH+]4CCCCC4)o3)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000409142908 1066329478 /nfs/dbraw/zinc/32/94/78/1066329478.db2.gz FJYFPPAWRBQTHB-RYOBIWAXSA-N 1 0 541.673 4.530 40 0 KJABRO C=C1[NH+]=C(SCC(=O)Nc2ccc(OC)cc2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000409336083 1067050359 /nfs/dbraw/zinc/05/03/59/1067050359.db2.gz LVKJTQLUZHLNFX-NRFANRHFSA-N 1 0 518.433 4.667 40 0 KJABRO C=C1[NH+]=C(SCC(=O)Nc2ccc(OC)cc2)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000409336085 1067050559 /nfs/dbraw/zinc/05/05/59/1067050559.db2.gz LVKJTQLUZHLNFX-OAQYLSRUSA-N 1 0 518.433 4.667 40 0 KJABRO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1OC(F)(F)F)CC2=O)NCC[NH+]1CCCC1 ZINC000514287328 1066510526 /nfs/dbraw/zinc/51/05/26/1066510526.db2.gz HHSIRLWBYCWRJL-AFXSQNOISA-N 1 0 614.709 4.603 40 0 KJABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2cc(F)ccc2F)C1 ZINC000585260823 1066376444 /nfs/dbraw/zinc/37/64/44/1066376444.db2.gz KTGSUUNUANRWOW-VSGBNLITSA-N 1 0 505.565 4.873 40 0 KJABRO CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCC[N@@H+]4C[C@H]4COC(C)(C)O4)CC3)n2)s1 ZINC000585263635 1066375820 /nfs/dbraw/zinc/37/58/20/1066375820.db2.gz XDLHKFLXDOVBII-URXFXBBRSA-N 1 0 527.735 4.946 40 0 KJABRO Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)N1CCN(CC[NH+](C)C)CC1 ZINC000585266635 1066377480 /nfs/dbraw/zinc/37/74/80/1066377480.db2.gz JRGLKFSYWXVFAV-PMERELPUSA-N 1 0 561.174 4.885 40 0 KJABRO Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)N1CCN(CC[NH+](C)C)CC1 ZINC000585266639 1066377354 /nfs/dbraw/zinc/37/73/54/1066377354.db2.gz JRGLKFSYWXVFAV-SSEXGKCCSA-N 1 0 561.174 4.885 40 0 KJABRO Cc1cc(OCC2(O)CC[NH+](Cc3ccc(OCCCN4CCCC4=O)cc3)CC2)c(C)cc1Cl ZINC000585270017 1066380548 /nfs/dbraw/zinc/38/05/48/1066380548.db2.gz BOPAGPCJTQIQBW-UHFFFAOYSA-N 1 0 501.067 4.754 40 0 KJABRO O=C1CCCN1CCCOc1cccc(C[NH+]2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000585270021 1066380733 /nfs/dbraw/zinc/38/07/33/1066380733.db2.gz AJVKPGJAYUFFRR-UHFFFAOYSA-N 1 0 507.458 4.791 40 0 KJABRO O=C1CCCN1CCCOc1ccc(C[NH+]2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000585270024 1066380094 /nfs/dbraw/zinc/38/00/94/1066380094.db2.gz CACQVZARAIBKJY-UHFFFAOYSA-N 1 0 507.458 4.791 40 0 KJABRO COc1cc(C[NH+]2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)ccc1OCCn1cccn1 ZINC000585270033 1066380403 /nfs/dbraw/zinc/38/04/03/1066380403.db2.gz AQEPUMYLYAMPML-UHFFFAOYSA-N 1 0 500.039 4.647 40 0 KJABRO Cc1cc(OCC2(O)CC[NH+](Cc3cccc(OCCCN4CCCC4=O)c3)CC2)cc(C)c1Cl ZINC000585270040 1066380120 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/nfs/dbraw/zinc/38/04/28/1066380428.db2.gz DAUNYUYSWIGVBJ-NDEPHWFRSA-N 1 0 515.098 4.870 40 0 KJABRO Cc1cc(C)n(CCOc2ccc(C[N@H+](CCCO)C[C@@H](O)Cn3c4ccccc4c4ccccc43)cc2)n1 ZINC000585270068 1066380282 /nfs/dbraw/zinc/38/02/82/1066380282.db2.gz DDAXVQQCGNOSHI-HHHXNRCGSA-N 1 0 526.681 4.932 40 0 KJABRO Cc1cc(C)n(CCOc2ccc(C[N@H+](CCCO)C[C@H](O)Cn3c4ccccc4c4ccccc43)cc2)n1 ZINC000585270070 1066380926 /nfs/dbraw/zinc/38/09/26/1066380926.db2.gz DDAXVQQCGNOSHI-MHZLTWQESA-N 1 0 526.681 4.932 40 0 KJABRO CCc1nccn1CCOc1cc(C[NH+]2CCC(O)(COc3cc(C)ccc3Cl)CC2)ccc1OC ZINC000585270088 1066380152 /nfs/dbraw/zinc/38/01/52/1066380152.db2.gz BSGODAUDFROVQZ-UHFFFAOYSA-N 1 0 514.066 4.901 40 0 KJABRO COc1cc(C[NH+]2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCn1ccnc1 ZINC000585270126 1066379786 /nfs/dbraw/zinc/37/97/86/1066379786.db2.gz CCGXBZVJPFLLSP-UHFFFAOYSA-N 1 0 506.430 4.683 40 0 KJABRO CCc1nccn1CCOc1ccc(C[NH+]2CCC(O)(COc3cccc(Cl)c3)CC2)cc1OC ZINC000585270131 1066379666 /nfs/dbraw/zinc/37/96/66/1066379666.db2.gz 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COc1ccc(C[NH+]2CCC(O)(COc3cc(C)ccc3Cl)CC2)cc1OCCn1ccnc1C ZINC000585272622 1066383951 /nfs/dbraw/zinc/38/39/51/1066383951.db2.gz UPDQWHFPJKPQCH-UHFFFAOYSA-N 1 0 500.039 4.647 40 0 KJABRO COc1ccc(C[N@@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCn1cc(C)cn1 ZINC000585272627 1066384237 /nfs/dbraw/zinc/38/42/37/1066384237.db2.gz UWVJYWXFJQCNRN-MUUNZHRXSA-N 1 0 514.066 4.955 40 0 KJABRO COc1ccc(C[N@@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCn1cc(C)cn1 ZINC000585272629 1066384729 /nfs/dbraw/zinc/38/47/29/1066384729.db2.gz UWVJYWXFJQCNRN-NDEPHWFRSA-N 1 0 514.066 4.955 40 0 KJABRO CCc1nccn1CCCOc1cc(C[NH+]2CCC(O)(COc3cccc(Cl)c3)CC2)ccc1OC ZINC000585272639 1066384510 /nfs/dbraw/zinc/38/45/10/1066384510.db2.gz UZKCJGUBNRVFAW-UHFFFAOYSA-N 1 0 514.066 4.983 40 0 KJABRO COc1ccc(C[NH+]2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCn1ccnc1C ZINC000585272672 1066384553 /nfs/dbraw/zinc/38/45/53/1066384553.db2.gz VIJRALDKMJHCJC-UHFFFAOYSA-N 1 0 520.457 4.992 40 0 KJABRO 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COc1cc(C[N@@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCn1cccn1 ZINC000585272735 1066383678 /nfs/dbraw/zinc/38/36/78/1066383678.db2.gz WFAVPSNDLXNPEA-MHZLTWQESA-N 1 0 500.039 4.647 40 0 KJABRO COc1ccc(C[N@@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)cc1OCCn1ccnc1C ZINC000585272737 1066383344 /nfs/dbraw/zinc/38/33/44/1066383344.db2.gz WGCOMGIMEHKZOV-HHHXNRCGSA-N 1 0 500.039 4.647 40 0 KJABRO COc1ccc(C[N@@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)cc1OCCn1ccnc1C ZINC000585272739 1066383230 /nfs/dbraw/zinc/38/32/30/1066383230.db2.gz WGCOMGIMEHKZOV-MHZLTWQESA-N 1 0 500.039 4.647 40 0 KJABRO COc1ccc(C[NH+]2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1OCCn1cccn1 ZINC000585272779 1066383924 /nfs/dbraw/zinc/38/39/24/1066383924.db2.gz WPXKBVRGYNGWKU-UHFFFAOYSA-N 1 0 500.039 4.647 40 0 KJABRO COc1cc(C[NH+]2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)ccc1OCCn1ccnc1 ZINC000585272813 1066383302 /nfs/dbraw/zinc/38/33/02/1066383302.db2.gz XAHSHPXXSVGZMK-UHFFFAOYSA-N 1 0 500.039 4.647 40 0 KJABRO COc1ccc(C[NH+]2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1OCCn1ccnc1C ZINC000585272815 1066383800 /nfs/dbraw/zinc/38/38/00/1066383800.db2.gz XBMIMWAJDAOLGI-UHFFFAOYSA-N 1 0 514.066 4.955 40 0 KJABRO COc1cc(C[NH+]2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCn1ccnc1C ZINC000585272847 1066383724 /nfs/dbraw/zinc/38/37/24/1066383724.db2.gz XOSBBHDRLLUDNA-UHFFFAOYSA-N 1 0 520.457 4.992 40 0 KJABRO COc1cc(C[NH+]2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCn1cc(C)cn1 ZINC000585272849 1066383768 /nfs/dbraw/zinc/38/37/68/1066383768.db2.gz XPMXLHAEYIDUMV-UHFFFAOYSA-N 1 0 520.457 4.992 40 0 KJABRO CCc1nccn1CCOc1cc(C[NH+]2CCC(O)(COc3cccc(Cl)c3)CC2)ccc1OC ZINC000585272877 1066382819 /nfs/dbraw/zinc/38/28/19/1066382819.db2.gz XXNRDCKRIHZHDE-UHFFFAOYSA-N 1 0 500.039 4.592 40 0 KJABRO Cc1cc(OC[C@@]2(O)CCC[N@H+](Cc3cccc(OCCCN4CCCC4=O)c3)C2)cc(C)c1Cl ZINC000585273177 1066384407 /nfs/dbraw/zinc/38/44/07/1066384407.db2.gz XZJCAEDEYUDAOT-MUUNZHRXSA-N 1 0 501.067 4.754 40 0 KJABRO Cc1cc(OC[C@]2(O)CCC[N@H+](Cc3cccc(OCCCN4CCCC4=O)c3)C2)cc(C)c1Cl ZINC000585273181 1066384817 /nfs/dbraw/zinc/38/48/17/1066384817.db2.gz XZJCAEDEYUDAOT-NDEPHWFRSA-N 1 0 501.067 4.754 40 0 KJABRO COc1cc(C[N@@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCn1ccnc1C ZINC000585273288 1066385520 /nfs/dbraw/zinc/38/55/20/1066385520.db2.gz ZBZDXXLNDHMRPQ-MUUNZHRXSA-N 1 0 514.066 4.955 40 0 KJABRO COc1cc(C[N@@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCn1ccnc1C ZINC000585273290 1066385798 /nfs/dbraw/zinc/38/57/98/1066385798.db2.gz ZBZDXXLNDHMRPQ-NDEPHWFRSA-N 1 0 514.066 4.955 40 0 KJABRO COc1cc(C[NH+]2CCC(O)(COc3cccc(Cl)c3)CC2)ccc1OCCCn1cc(C)cn1 ZINC000585274356 1066386079 /nfs/dbraw/zinc/38/60/79/1066386079.db2.gz JOKZIEXDGOTZLL-UHFFFAOYSA-N 1 0 500.039 4.729 40 0 KJABRO CO[C@@]1(COc2cccc(Cl)c2)COCC[N@H+](Cc2cccc(OCCCn3cc(C)cn3)c2)C1 ZINC000585274470 1066385479 /nfs/dbraw/zinc/38/54/79/1066385479.db2.gz YIEBFFYYMLXVQN-HHHXNRCGSA-N 1 0 500.039 4.610 40 0 KJABRO CO[C@]1(COc2cccc(Cl)c2)COCC[N@H+](Cc2cccc(OCCCn3cc(C)cn3)c2)C1 ZINC000585274471 1066385609 /nfs/dbraw/zinc/38/56/09/1066385609.db2.gz YIEBFFYYMLXVQN-MHZLTWQESA-N 1 0 500.039 4.610 40 0 KJABRO COC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2ccc(OCCN3CCOCC3)cc2)CC1 ZINC000585274485 1066386154 /nfs/dbraw/zinc/38/61/54/1066386154.db2.gz YSMCYFUQVLDYPS-UHFFFAOYSA-N 1 0 509.474 4.764 40 0 KJABRO COc1ccc(C[NH+]2CCC(O)(COc3cc(C)ccc3Cl)CC2)cc1OCCCn1cccn1 ZINC000585274764 1066385580 /nfs/dbraw/zinc/38/55/80/1066385580.db2.gz NJEKRBRVOAVKIH-UHFFFAOYSA-N 1 0 500.039 4.729 40 0 KJABRO COc1cc(C[NH+]2CCC(O)(COc3cc(C)ccc3Cl)CC2)ccc1OCCCn1cccn1 ZINC000585274785 1066385657 /nfs/dbraw/zinc/38/56/57/1066385657.db2.gz NTENSKSMXLWCLM-UHFFFAOYSA-N 1 0 500.039 4.729 40 0 KJABRO COc1ccc(C[N@@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)cc1OCCCn1cccn1 ZINC000585274806 1066385352 /nfs/dbraw/zinc/38/53/52/1066385352.db2.gz OELTYABKAMGWNO-HHHXNRCGSA-N 1 0 500.039 4.729 40 0 KJABRO COc1ccc(C[N@@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)cc1OCCCn1cccn1 ZINC000585274807 1066385861 /nfs/dbraw/zinc/38/58/61/1066385861.db2.gz OELTYABKAMGWNO-MHZLTWQESA-N 1 0 500.039 4.729 40 0 KJABRO COc1cc(C[N@@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1cccn1 ZINC000585275022 1066386108 /nfs/dbraw/zinc/38/61/08/1066386108.db2.gz UCIGKAQVEWIZIC-HHHXNRCGSA-N 1 0 500.039 4.729 40 0 KJABRO COc1cc(C[N@@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1cccn1 ZINC000585275023 1066385261 /nfs/dbraw/zinc/38/52/61/1066385261.db2.gz UCIGKAQVEWIZIC-MHZLTWQESA-N 1 0 500.039 4.729 40 0 KJABRO COc1ccc(C[NH+]2CCC(O)(COc3cccc(Cl)c3)CC2)cc1OCCCn1cc(C)cn1 ZINC000585275134 1066386852 /nfs/dbraw/zinc/38/68/52/1066386852.db2.gz XYVPNLSMTHEHSC-UHFFFAOYSA-N 1 0 500.039 4.729 40 0 KJABRO CCc1nccn1CCCOc1cccc(C[N@@H+]2CCOC[C@](COc3cccc(Cl)c3)(OC)C2)c1 ZINC000585275176 1066387018 /nfs/dbraw/zinc/38/70/18/1066387018.db2.gz ZAFJLOCXYOVXQM-MUUNZHRXSA-N 1 0 514.066 4.864 40 0 KJABRO CCc1nccn1CCCOc1cccc(C[N@@H+]2CCOC[C@@](COc3cccc(Cl)c3)(OC)C2)c1 ZINC000585275177 1066386454 /nfs/dbraw/zinc/38/64/54/1066386454.db2.gz ZAFJLOCXYOVXQM-NDEPHWFRSA-N 1 0 514.066 4.864 40 0 KJABRO Cc1ccc(Cl)c(OC[C@@]2(O)CCC[N@@H+](Cc3ccc(OCCCn4cc(C)ccc4=O)cc3)C2)c1 ZINC000585278749 1066386888 /nfs/dbraw/zinc/38/68/88/1066386888.db2.gz AAWIKDMRZKSDOB-GDLZYMKVSA-N 1 0 511.062 4.994 40 0 KJABRO Cc1ccc(Cl)c(OC[C@]2(O)CCC[N@@H+](Cc3ccc(OCCCn4cc(C)ccc4=O)cc3)C2)c1 ZINC000585278766 1066386719 /nfs/dbraw/zinc/38/67/19/1066386719.db2.gz AAWIKDMRZKSDOB-LJAQVGFWSA-N 1 0 511.062 4.994 40 0 KJABRO COc1ccc(C[NH+]2CCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCCN1CCCCCC1=O ZINC000585278788 1066386692 /nfs/dbraw/zinc/38/66/92/1066386692.db2.gz AEHNVMOSRMIPGN-UHFFFAOYSA-N 1 0 524.702 4.889 40 0 KJABRO COc1ccc(C[N@@H+]2CCC[C@@](O)(COc3ccc(C)cc3)CC2)cc1OCCCN1CCCCCC1=O ZINC000585278889 1066386818 /nfs/dbraw/zinc/38/68/18/1066386818.db2.gz ATSMKRCOKHBQFD-HKBQPEDESA-N 1 0 524.702 4.971 40 0 KJABRO 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COc1ccc(C[NH+]2CCC(Nc3ncnc4sc5c(c43)CC(C)(C)OC5)CC2)cc1Cn1cccn1 ZINC000585291574 1066391463 /nfs/dbraw/zinc/39/14/63/1066391463.db2.gz AESPHGPOIPQYNU-UHFFFAOYSA-N 1 0 518.687 4.873 40 0 KJABRO CC1(C)NC(=O)N(CCCOc2ccc(C[NH+]3CCC(Nc4ncnc5sc6c(c54)CC(C)(C)OC6)CC3)cc2)C1=O ZINC000585292623 1066392255 /nfs/dbraw/zinc/39/22/55/1066392255.db2.gz LPEODSXNTXTQPN-UHFFFAOYSA-N 1 0 592.766 4.718 40 0 KJABRO Cc1c(C(=O)N2CCCC2)sc2ncnc(NC3CC[NH+](Cc4ccc(OC(C)C)c(Cn5cccn5)c4)CC3)c12 ZINC000585292809 1066391691 /nfs/dbraw/zinc/39/16/91/1066391691.db2.gz AVKRALAEIZDOON-UHFFFAOYSA-N 1 0 573.767 4.766 40 0 KJABRO COc1ccc(C[NH+]2CCC(Nc3ncnc4sc(C(=O)N5CCCC5)c(C)c43)CC2)cc1Cc1c(C)noc1C ZINC000585293011 1066391959 /nfs/dbraw/zinc/39/19/59/1066391959.db2.gz BRXRABQOSLVULE-UHFFFAOYSA-N 1 0 574.751 4.938 40 0 KJABRO CCc1nccn1Cc1cc(C[NH+]2CCC(Nc3ncnc4sc(C(=O)N5CCCC5)c(C)c43)CC2)ccc1OC ZINC000585293264 1066392315 /nfs/dbraw/zinc/39/23/15/1066392315.db2.gz DSCBTAYFXITBHS-UHFFFAOYSA-N 1 0 573.767 4.550 40 0 KJABRO CCn1c2ccc(C[NH+]3CCC(Nc4ncnc5sc6c(c54)CC(C)(C)OC6)CC3)cc2n(CC)c1=O ZINC000585293331 1066391644 /nfs/dbraw/zinc/39/16/44/1066391644.db2.gz UVCXGDZUKMLHPY-UHFFFAOYSA-N 1 0 520.703 4.775 40 0 KJABRO Cn1ccnc1COc1ccc(C[NH+]2CCC(Nc3ncnc4sc5c(c43)CC(C)(C)OC5)CC2)cc1 ZINC000585293336 1066391722 /nfs/dbraw/zinc/39/17/22/1066391722.db2.gz UWAZMNJSWYVOCS-UHFFFAOYSA-N 1 0 518.687 4.932 40 0 KJABRO COCCOc1ccc(C[NH+]2CCC(Nc3ncnc4sc5c(c43)CC(C)(C)OC5)CC2)cc1OC ZINC000585293439 1066391588 /nfs/dbraw/zinc/39/15/88/1066391588.db2.gz WVSVHMASOCTPHE-UHFFFAOYSA-N 1 0 512.676 4.653 40 0 KJABRO C[NH+]1CCN(c2ccc(C(=O)Nc3ccc(Cn4cccn4)cc3)cc2NC(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000585293698 1066392108 /nfs/dbraw/zinc/39/21/08/1066392108.db2.gz KFVFVAMVWMGEBS-UHFFFAOYSA-N 1 0 547.034 4.980 40 0 KJABRO Cc1ccn(CCCOc2ccc(C[NH+]3CCC(Nc4ncnc5sc(C(=O)N6CCCC6)c(C)c54)CC3)cc2)n1 ZINC000585295090 1066392064 /nfs/dbraw/zinc/39/20/64/1066392064.db2.gz ZQBXMKSKYUWMME-UHFFFAOYSA-N 1 0 573.767 4.708 40 0 KJABRO OC[C@H]1[C@H](O)C[C@@H]([NH2+]Cc2ccc(OC(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 ZINC000604382346 1066498249 /nfs/dbraw/zinc/49/82/49/1066498249.db2.gz OVEYJNXZGIFYCM-SSGKUCQKSA-N 1 0 541.492 4.751 40 0 biogenic,in-vitro KJABRO OC[C@H]1[C@H](O)C[C@@H]([NH2+]Cc2ccccc2C(F)(F)F)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 ZINC000604382615 1066498223 /nfs/dbraw/zinc/49/82/23/1066498223.db2.gz USBCTGWFOBLSAT-OHUMZHCVSA-N 1 0 525.493 4.871 40 0 biogenic,in-vitro KJABRO OC[C@H]1[C@H](O)C[C@@H]([NH2+]Cc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 ZINC000604382655 1066498090 /nfs/dbraw/zinc/49/80/90/1066498090.db2.gz XMILSBYXKSZSPK-SSGKUCQKSA-N 1 0 525.493 4.871 40 0 biogenic,in-vitro KJABRO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccc1OC(F)(F)F)CC2=O)NCC[NH+]1CCCC1 ZINC000958317714 1067139991 /nfs/dbraw/zinc/13/99/91/1067139991.db2.gz HHSIRLWBYCWRJL-UIOOFZCWSA-N 1 0 614.709 4.603 40 0 KJABRO CC1(C)COCCC[C@H]2C[N@H+](Cc3ccc(OC(F)(F)F)cc3)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O 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RXNVIQLSPHGZGY-VBOOUTDYSA-N 1 0 500.724 4.535 40 0 KJABRO COc1cc(C[N@@H+]2CC[C@H]3CC(=O)N(Cc4ccccc4)C[C@H](O)C(C)(C)COCCC[C@H]3C2)cc(OC)c1OC ZINC001534613336 1067200786 /nfs/dbraw/zinc/20/07/86/1067200786.db2.gz SHKAUFZHLPEAMW-VWYPKUQYSA-N 1 0 568.755 4.767 40 0 KJABRO COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3C[N@H+](Cc4cc(OC)c(OC)c(OC)c4)CC[C@H]3CC2=O)cc1 ZINC001534613472 1067200804 /nfs/dbraw/zinc/20/08/04/1067200804.db2.gz ULOLKOHHHWXKPB-HPSLPFNASA-N 1 0 612.808 4.818 40 0 KJABRO CC1(C)COCCC[C@H]2C[N@@H+](C3Cc4ccccc4C3)CC[C@H]2CC(=O)N(Cc2ccccc2)C[C@@H]1O ZINC001534613747 1067200689 /nfs/dbraw/zinc/20/06/89/1067200689.db2.gz XOJLEJKOVRKYJQ-XEVVZDEMSA-N 1 0 504.715 4.708 40 0 KJABRO COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3C[N@@H+](C4Cc5ccccc5C4)CC[C@H]3CC2=O)cc1 ZINC001534613764 1067200573 /nfs/dbraw/zinc/20/05/73/1067200573.db2.gz XXDXGIDKVUUJBW-OLWNVYNHSA-N 1 0 548.768 4.759 40 0 KJABRO Cc1noc(C)c1C[N@@H+]1CC[C@H]2CC(=O)N(CC3CCC(F)(F)CC3)C[C@H](O)C(C)(C)COCCC[C@H]2C1 ZINC001534613793 1067200663 /nfs/dbraw/zinc/20/06/63/1067200663.db2.gz YJUDECHJAZPQKN-GNKBHMEESA-N 1 0 539.708 4.971 40 0 KJABRO COc1cc([C@H](CC(=O)NCC[NH+](C)C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547139207 1067203193 /nfs/dbraw/zinc/20/31/93/1067203193.db2.gz OCTMXPODRQMMLF-OFVILXPXSA-N 1 0 626.747 4.805 40 0 KJABRO COc1cc([C@@H](CC(=O)NCC[NH+](C)C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547139209 1067203616 /nfs/dbraw/zinc/20/36/16/1067203616.db2.gz OCTMXPODRQMMLF-SQJMNOBHSA-N 1 0 626.747 4.805 40 0 KJABRO O=S1(=O)N[C@@]2(CN1CC(F)(F)F)C1CC[C@H]2Cc2ccc(/C=C/C[NH+]3CCC(C(F)(F)F)CC3)cc2C1 ZINC001560411680 1067206350 /nfs/dbraw/zinc/20/63/50/1067206350.db2.gz QKGYTEANNRLPLQ-WKSVDYBKSA-N 1 0 550.589 4.508 40 0 KJABRO C[C@H](CCOCCCCCC[NH2+]C[C@@H](O)c1ccc(OC[C@H](O)c2ccc(O)c(CO)c2)c(CO)c1)c1ccccc1 ZINC001570001700 1067206464 /nfs/dbraw/zinc/20/64/64/1067206464.db2.gz KVSNHJHOIFZMAW-BJEYHHSBSA-N 1 0 581.750 4.883 40 0 KJABRO C[C@H](CCOCCCCCC[NH2+]C[C@H](O)c1ccc(OC[C@@H](O)c2ccc(O)c(CO)c2)c(CO)c1)c1ccccc1 ZINC001570001707 1067206449 /nfs/dbraw/zinc/20/64/49/1067206449.db2.gz KVSNHJHOIFZMAW-CBHGIOBQSA-N 1 0 581.750 4.883 40 0 KJABRO C[C@H](CCOCCCCCC[NH2+]C[C@H](O)c1ccc(OC[C@H](O)c2ccc(O)c(CO)c2)c(CO)c1)c1ccccc1 ZINC001570001709 1067206401 /nfs/dbraw/zinc/20/64/01/1067206401.db2.gz KVSNHJHOIFZMAW-NRMCGMLCSA-N 1 0 581.750 4.883 40 0 KJABRO C[C@H](CCOCCCCCC[NH2+]C[C@@H](O)c1ccc(OC[C@@H](O)c2ccc(O)c(CO)c2)c(CO)c1)c1ccccc1 ZINC001570001710 1067206434 /nfs/dbraw/zinc/20/64/34/1067206434.db2.gz KVSNHJHOIFZMAW-PBHCEWPQSA-N 1 0 581.750 4.883 40 0 KJABRO CO[C@H]1C[NH2+]C[C@@H](OCC2CCC(F)(F)CC2)[C@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c21 ZINC001570009246 1067206798 /nfs/dbraw/zinc/20/67/98/1067206798.db2.gz YDPMMWAOCCOULO-ARNLJNQMSA-N 1 0 527.616 4.624 40 0 KJABRO